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1023815-74-8,MFCD09881300
Catalog No.:AA000788
1023815-74-8 | (3,3-Dimethoxy-1-([(4-methylbenzenesulfonyl)oxy]methyl)cyclobutyl)methyl 4-methylbenzene-1-sulfonate
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1g
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Technical Information
Catalog Number:
AA000788
Chemical Name:
(3,3-Dimethoxy-1-([(4-methylbenzenesulfonyl)oxy]methyl)cyclobutyl)methyl 4-methylbenzene-1-sulfonate
CAS Number:
1023815-74-8
Molecular Formula:
C22H28O8S2
Molecular Weight:
484.5829
MDL Number:
MFCD09881300
IUPAC Name:
[3,3-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C22H28O8S2/c1-17-5-9-19(10-6-17)31(23,24)29-15-21(13-22(14-21,27-3)28-4)16-30-32(25,26)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChI Key:
QFXYVIUEQYBCKC-UHFFFAOYSA-N
SMILES:
COC1(OC)CC(C1)(COS(=O)(=O)c1ccc(cc1)C)COS(=O)(=O)c1ccc(cc1)C
Properties
Computed Properties
 
Complexity:
741  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.123g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
484.578g/mol
Monoisotopic Mass:
484.123g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  

Synonyms
 
1023815-74-8 
(3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate 
CS-0053391 
1,1-Cyclobutanedimethanol, 3,3-dimethoxy-, 1,1-bis(4-methylbenzenesulfonate) 
(3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl4-methylbenzene-1-sulfonate 
(3,3-dimethoxycyclobutane-1,1-diyl)bis(methylene)bis(4-methylbenzenesulfonate) 
3,3-dimethoxy-1-{[(4-methylbenzenesulfonyl)oxy]methyl}cyclobutyl)methyl 4-methylbenzene-1-sulfonate 
(3,3-DIMETHOXY-1-{[(4-METHYLBENZENESULFONYL)OXY]METHYLCYCLOBUTYL)METHYL 4-METHYLBENZENE-1-SULFONATE 
(3,3-Dimethoxy-1-([(4-methylbenzenesulfonyl)oxy]methyl)cyclobutyl)methyl 4-methylbenzene-1-sulfonate 
SCHEMBL13453046 
MFCD09881300 
AKOS030238653 
ZINC148967848 
KS-000005M0 
AS-52868 
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