4-difluoromethanesulfonylbenzoic acid

4-difluoromethanesulfonylbenzoic acid

CAS: 4837-22-3

Formula: C8H6F2O4S

SMILES: OC(=O)C1=CC=C(C=C1)S(=O)(=O)C(F)F

IUPAC: 4-difluoromethanesulfonylbenzoic acid

InChI: InChI=1S/C8H6F2O4S/c9-8(10)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)

Composition: C (40.68%), H (2.56%), F (16.09%), O (27.10%), S (13.57%)

Molar Mass: 236.19

Atom Count: 21

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	235.995486173
Formal Charge	0
FSP3	0.12
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	BFPZRESURWVHTN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.1
Topological Polar Surface Area	71.44
Polarizability	18.46
Ring Count	1
Rotatable Bond Count	3

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