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1197193-45-5 | Benzoic acid, 3-chloro-4-(methylsulfonyl)-
CAS No: 1197193-45-5 Catalog No: AG000PJQ MDL No:MFCD13191622
Product Description
Catalog Number:
AG000PJQ
Chemical Name:
Benzoic acid, 3-chloro-4-(methylsulfonyl)-
CAS Number:
1197193-45-5
Molecular Formula:
C8H7ClO4S
Molecular Weight:
234.6568
MDL Number:
MFCD13191622
IUPAC Name:
3-chloro-4-methylsulfonylbenzoic acid
InChI:
InChI=1S/C8H7ClO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
HBBPBQPKQRWCBA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)Cl)S(=O)(=O)C
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.975g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.65g/mol
Monoisotopic Mass:
233.975g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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