2-[(3-cyanophenyl)methanesulfonamido]acetic acid

• ChemBase ID: 277559
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: S(=O)(=O)(NCC(=O)O)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CS(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C10H10N2O4S/c11-5-8-2-1-3-9(4-8)7-17(15,16)12-6-10(13)14/h1-4,12H,6-7H2,(H,13,14)
• InChIKey: UIQJTDHCLLOOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-cyanophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: (3-cyanophenyl)methanesulfonamidoacetic acid
• Synonyms: 2-{[(3-cyanophenyl)methane]sulfonamido}acetic acid

Database IDs

• MDL Number: MFCD11649558
• PubChem SID: 164333469
• PubChem CID: 43361102

CALCULATED PROPERTIES

• Acid pKa: 2.7252872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8058662
• LogD (pH = 7.4): -3.6002321
• Log P: -0.10083162
• Molar Refractivity: 59.5062 cm^3
• Polarizability: 23.62682 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 0.262

Product Information

• Purity: 95%