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3-chloro-4-methanesulfonylbenzoic acid

3-chloro-4-methanesulfonylbenzoic acid

CAS: 1197193-45-5

Formula: C8H7ClO4S

SMILES: CS(=O)(=O)C1=CC=C(C=C1Cl)C(O)=O

IUPAC: 3-chloro-4-methanesulfonylbenzoic 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)

Composition: C (40.95%), H (3.01%), Cl (15.11%), O (27.27%), S (13.66%)

Molar Mass: 234.65

Atom Count: 21

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 233.9753576
Formal Charge 0
FSP3 0.12
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey HBBPBQPKQRWCBA-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.12
Topological Polar Surface Area 71.44
Polarizability 20.7
Ring Count 1
Rotatable Bond Count 2

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97% <2 Days 1197193-45-5 $51.35-$674.07$51.35$63.37$86.31$143.12$225.06$674.07
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97% <6 Days 1197193-45-5 $241.50-$368.00$241.50$258.75$289.80$368.00
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