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71964-92-6 | Benzoic acid, 4-[(phenylsulfonyl)methyl]-
CAS No: 71964-92-6 Catalog No: AG005EDV MDL No:MFCD00425437
Product Description
Catalog Number:
AG005EDV
Chemical Name:
Benzoic acid, 4-[(phenylsulfonyl)methyl]-
CAS Number:
71964-92-6
Molecular Formula:
C14H12O4S
Molecular Weight:
276.3077
MDL Number:
MFCD00425437
IUPAC Name:
4-(benzenesulfonylmethyl)benzoic acid
InChI:
InChI=1S/C14H12O4S/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
InChI Key:
CYBINHVOGSRTSE-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(cc1)CS(=O)(=O)c1ccccc1
NSC Number:
635196
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.306g/mol
Monoisotopic Mass:
276.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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