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2-methanesulfonamido-5-methylbenzoic acid

2-methanesulfonamido-5-methylbenzoic acid

CAS: 1017051-55-6

Formula: C9H11NO4S

SMILES: CC1=CC=C(NS(C)(=O)=O)C(=C1)C(O)=O

IUPAC: 2-methanesulfonamido-5-methylbenzoic acid

InChI: InChI=1S/C9H11NO4S/c1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h3-5,10H,1-2H3,(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 IAVAVGYTZPNJLD-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 55.04
Topological Polar Surface Area 83.47
Polarizability 21.64
Ring Count 1
Rotatable Bond Count 2

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