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100-87-8 | Benzenemethanesulfonic acid
CAS No: 100-87-8 Catalog No: AG00007T MDL No:
Product Description
Catalog Number:
AG00007T
Chemical Name:
Benzenemethanesulfonic acid
CAS Number:
100-87-8
Molecular Formula:
C7H8O3S
Molecular Weight:
172.2016
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
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
Literature
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