4-(methanesulfonamidomethyl)benzoic acid

4-(methanesulfonamidomethyl)benzoic acid

CAS: 696634-97-6

Formula: C9H11NO4S

SMILES: CS(=O)(=O)NCC1=CC=C(C=C1)C(O)=O

IUPAC: 4-(methanesulfonamidomethyl)benzoic acid

InChI: InChI=1S/C9H11NO4S/c1-15(13,14)10-6-7-2-4-8(5-3-7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

Composition: C (47.15%), H (4.84%), N (6.11%), O (27.92%), S (13.98%)

Molar Mass: 229.25

Atom Count: 26

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	229.040879012
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	ZWNLAPYEHZIKHO-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.83
Topological Polar Surface Area	83.47
Polarizability	21.74
Ring Count	1
Rotatable Bond Count	3

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