3-hydroxy-S-(thiophen-2-yl)propane-1-sulfonamido

• ChemBase ID: 265418
• Molecular Formular: C7H11NO3S2
• Molecular Mass: 221.29714
• Monoisotopic Mass: 221.01803522
• SMILES: S(=O)(=O)(c1sccc1)NCCCO
• Canonical SMILES: OCCCNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C7H11NO3S2/c9-5-2-4-8-13(10,11)7-3-1-6-12-7/h1,3,6,8-9H,2,4-5H2
• InChIKey: JBZAKIBKZYCGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-S-(thiophen-2-yl)propane-1-sulfonamido
• IUPAC Traditional name: 3-hydroxy-S-(thiophen-2-yl)propane-1-sulfonamido
• Synonyms: 3-hydroxy-S-(thiophen-2-yl)propane-1-sulfonamido

Database IDs

• MDL Number: MFCD09901843
• PubChem SID: 164321328
• PubChem CID: 24271868

CALCULATED PROPERTIES

• Acid pKa: 8.799276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1190552
• LogD (pH = 7.4): 0.10423679
• Log P: 0.1192483
• Molar Refractivity: 50.536 cm^3
• Polarizability: 20.552711 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%