2-(3-cyanobenzenesulfonamido)acetic acid

• ChemBase ID: 234118
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C9H8N2O4S/c10-5-7-2-1-3-8(4-7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
• InChIKey: IBTHZKXOXSLPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 3-cyanobenzenesulfonamidoacetic acid
• Synonyms: {[(3-cyanophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05263741
• PubChem SID: 164290028
• PubChem CID: 3796207

CALCULATED PROPERTIES

• Acid pKa: 2.0282557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0617466
• LogD (pH = 7.4): -3.3873935
• Log P: 0.13703215
• Molar Refractivity: 54.9188 cm^3
• Polarizability: 21.77621 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%