5-(thiophene-2-sulfonamido)pentanoic acid

• ChemBase ID: 238270
• Molecular Formular: C9H13NO4S2
• Molecular Mass: 263.33382
• Monoisotopic Mass: 263.0285999
• SMILES: S(=O)(=O)(c1sccc1)NCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C9H13NO4S2/c11-8(12)4-1-2-6-10-16(13,14)9-5-3-7-15-9/h3,5,7,10H,1-2,4,6H2,(H,11,12)
• InChIKey: IMGSGFZKBRSGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophene-2-sulfonamido)pentanoic acid
• IUPAC Traditional name: 5-(thiophene-2-sulfonamido)pentanoic acid
• Synonyms: 5-(thiophene-2-sulfonamido)pentanoic acid

Database IDs

• MDL Number: MFCD02361265
• PubChem SID: 164294180
• PubChem CID: 62034667

CALCULATED PROPERTIES

• Acid pKa: 3.6727245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6277281
• LogD (pH = 7.4): -2.1336417
• Log P: 1.1976165
• Molar Refractivity: 59.5183 cm^3
• Polarizability: 24.174982 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%