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100-87-8,MFCD01657399
Catalog No.:AA000051
100-87-8 | Benzenemethanesulfonic acid
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA000051
Chemical Name:
Benzenemethanesulfonic acid
CAS Number:
100-87-8
Molecular Formula:
C7H8O3S
Molecular Weight:
172.2016
MDL Number:
MFCD01657399
IUPAC Name:
phenylmethanesulfonic acid
InChI:
InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChI Key:
NIXKBAZVOQAHGC-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)Cc1ccccc1
EC Number:
202-897-6
UNII:
5BRP81V98H
Properties
Computed Properties
 
Complexity:
196  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.019g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
172.198g/mol
Monoisotopic Mass:
172.019g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Synonyms
 
benzylsulfonic acid 
phenylmethanesulfonic acid 
Methanesulfonic acid, phenyl- 
HSDB 5339 
Benzenemethanesulfonicacid 
EINECS 202-897-6 
BRN 2208420 
5BRP81V98H 
AL-398/25017056 
57267-76-2 
AC1Q7DMX 
phenylmethanesulphonic acid 
phenylmethanesulfonic acid, sodium salt 
Phenyl-Methanesulfonic Acid 
Toluene-alpha-sulfonic acid 
AC1L1OZ4 
SCHEMBL1749 
4-11-00-00485 (Beilstein Handbook Reference) 
AC1Q6X75 
CHEMBL1171433 
DTXSID2059221 
SCHEMBL10433744 
CTK0H8352 
Phenylmethanesulfonic acid 
NIXKBAZVOQAHGC-UHFFFAOYSA-N 
ZINC1593155 
SBB088658 
AKOS006279270 
DB03297 
AJ-27749 
LS-30568 
SC-22051 
Benzylsulfinic Acid 
Benzyl methyl sulfone 
BENZYLSULFONIC ACID 
Sodium benzylsulfonate 
toluen-alpha-sulfonsyre 
phenylmethanesulfonicacid 
Sodium phenylmethylsulfonate 
Benzenemethanesulfonic-acid- 
C7H8O3S 
C7-H7-O3-S.Na 
CID7532 
C7-H8-O3-S 
AR-1L0648 
Benzenemethanesulfonic acid 
Benzenemethanesulfonic acid, sodium salt 
3112-90-1 
89322-60-1 
PMS 
Toluene-alpha-sulphonic acid 
100-87-8 
alpha-Toluenesulfonic acid 
UNII-5BRP81V98H 
Literature

Title: Identification of novel liver X receptor activators by structure-based modeling.

Journal: Journal of chemical information and modeling 20120525

Title: Nitro seco analogues of the duocarmycins containing sulfonate leaving groups as hypoxia-activated prodrugs for cancer therapy.

Journal: Journal of medicinal chemistry 20120322

Title: Isolation of a strain of Pseudomonas putida capable of metabolizing anionic detergent sodium dodecyl sulfate (SDS).

Journal: Iranian journal of microbiology 20110301

Title: Production of recombinant human DNA polymerase delta in a Bombyx mori bioreactor.

Journal: PloS one 20110101

Title: NaDDBS as a dispersion agent for multiwalled carbon nanotubes in capillary EKC separation of nucleotides.

Journal: Electrophoresis 20101001

Title: Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.

Journal: Bioorganic & medicinal chemistry 20100715

Title: Modulation of redox homeostasis under suboptimal conditions by Arabidopsis nudix hydrolase 7.

Journal: BMC plant biology 20100101

Title: Immobilization of acetylcholinesterase on screen-printed electrodes. Application to the determination of arsenic(III).

Journal: Sensors (Basel, Switzerland) 20100101

Title: Determination of detergents in washing machine wastewater with a voltammetric electronic tongue.

Journal: Talanta 20080630

Title: 1H and 13C NMR data of benzylsulfonic acids-model compounds for lignosulfonate.

Journal: Magnetic resonance in chemistry : MRC 20080301

Title: Oligomeric benzylsulfonium salts: facile benzylation via high-load ROMP reagents.

Journal: The Journal of organic chemistry 20070427

Title: Development and validation of a sensitive liquid chromatographic method for the analysis of a novel radioprotectant: ON 01210.Na.

Journal: Journal of pharmaceutical and biomedical analysis 20070411

Title: Structure-guided design of a novel class of benzyl-sulfonate inhibitors for influenza virus neuraminidase.

Journal: The Biochemical journal 20061015

Title: Synthesis and antimycobacterial activity of 1,2,4-triazole 3-benzylsulfanyl derivatives.

Journal: Farmaco (Societa chimica italiana : 1989) 20040401

Title: Total synthesis of (-)-neplanocin a by using lithium thiolate-initiated Michael-aldol tandem cyclization reaction.

Journal: The Journal of organic chemistry 20011130

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