CAS 250714-41-1|2-Phenyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)acetic acid|phenyl(3-(trifluoromethyl)benzenesulfonamido)acetic acid|2-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]acetic ...

General Information

Structure

Molecular Formula

C₁₅H₁₂F₃NO₄S

Molecular Mass

359.3202896

Exact Mass

359.04391353

Charge

InChI

InChI=1S/C15H12F3NO4S/c16-15(17,18)11-7-4-8-12(9-11)24(22,23)19-13(14(20)21)10-5-2-1-3-6-10/h1-9,13,19H,(H,20,21)

InChIKey

XYHSYEXRCKCHNN-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C(c1ccccc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F

Isomeric Smiles

S(=O)(=O)(NC(C(=O)O)c1ccccc1)c1cc(ccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.2867799

H Acceptors

H Donor

LogD (pH = 5.5)

0.8998076

LogD (pH = 7.4)

-0.334681

Log P

3.095214

Molar Refractivity

79.5288

Polarizability

30.658033

Polar Surface Area

83.47

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

phenyl(3-(trifluoromethyl)benzenesulfonamido)acetic acid

Synonyms

2-Phenyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)acetic acid2-phenyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acidN-[Carboxy(phenyl)methyl]-3-(trifluoromethyl)benzenesulphonamideN-{[3-(Trifluoromethyl)phenyl]sulphonyl}-DL-phenylglycine 97%Phenyl({[3-(trifluoromethyl)phenyl]sulphonyl}amino)acetic acid

IUPAC name

2-phenyl-2-[3-(trifluoromethyl)benzenesulfonamido]acetic acid

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID