4-(thiophene-2-sulfonamido)butanoic acid

• ChemBase ID: 14667
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: c1(S(=O)(=O)NCCCC(=O)O)cccs1
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C8H11NO4S2/c10-7(11)3-1-5-9-15(12,13)8-4-2-6-14-8/h2,4,6,9H,1,3,5H2,(H,10,11)
• InChIKey: GELHFEHOFVTARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(thiophene-2-sulfonamido)butanoic acid
• Synonyms: 4-(Thiophene-2-sulfonylamino)-butyric acid; 4-[(thien-2-ylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02333807
• PubChem SID: 160977974
• PubChem CID: 1564102

CALCULATED PROPERTIES

• Acid pKa: 3.6665912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0782205
• LogD (pH = 7.4): -2.5805774
• Log P: 0.7530478
• Molar Refractivity: 54.9173 cm^3
• Polarizability: 22.360537 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.04

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%