2-chloro-4-methanesulfonyl-3-methylbenzoic acid

2-chloro-4-methanesulfonyl-3-methylbenzoic acid

CAS: 106904-09-0

Formula: C9H9ClO4S

SMILES: CC1=C(Cl)C(=CC=C1S(C)(=O)=O)C(O)=O

IUPAC: 2-chloro-4-methanesulfonyl-3-methylbenzoic acid

InChI: InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)

Composition: C (43.47%), H (3.65%), Cl (14.26%), O (25.73%), S (12.89%)

Molar Mass: 248.68

Atom Count: 24

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	247.9910076
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	RRFGGUXLGOVPOP-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.16
Topological Polar Surface Area	71.44
Polarizability	22.44
Ring Count	1
Rotatable Bond Count	2

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