1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

CAS: 251096-97-6

Formula: C12H12F3NO4S

SMILES: OC(=O)C1CCCN1S(=O)(=O)C1=CC(=CC=C1)C(F)(F)F

IUPAC: 1-[3-(trifluoromethyl)benzenesulfonyl]pyrrolidine-2-carboxylic acid

InChI: InChI=1/C12H12F3NO4S/c13-12(14,15)8-3-1-4-9(7-8)21(19,20)16-6-2-5-10(16)11(17)18/h1,3-4,7,10H,2,5-6H2,(H,17,18)

Composition: C (44.58%), H (3.74%), F (17.63%), N (4.33%), O (19.80%), S (9.92%)

Molar Mass: 323.29

Atom Count: 33

Heavy Atom Count: 21

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	323.043913533
Formal Charge	0
FSP3	0.42
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	RYNZZKHRKJIGHR-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	67.35
Topological Polar Surface Area	74.68
Polarizability	26.03
Ring Count	2
Rotatable Bond Count	3

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