1-amino-3-(thiophene-2-sulfonyl)propan-2-ol

• ChemBase ID: 242169
• Molecular Formular: C7H11NO3S2
• Molecular Mass: 221.29714
• Monoisotopic Mass: 221.01803522
• SMILES: S(=O)(=O)(c1sccc1)CC(O)CN
• Canonical SMILES: NCC(CS(=O)(=O)c1cccs1)O
• InChI: InChI=1S/C7H11NO3S2/c8-4-6(9)5-13(10,11)7-2-1-3-12-7/h1-3,6,9H,4-5,8H2
• InChIKey: QQXIHJDHYGACBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(thiophene-2-sulfonyl)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(thiophene-2-sulfonyl)propan-2-ol
• Synonyms: 1-amino-3-(thiophene-2-sulfonyl)propan-2-ol

Database IDs

• MDL Number: MFCD11585543
• PubChem SID: 164298079
• PubChem CID: 71683624

CALCULATED PROPERTIES

• Acid pKa: 14.008888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3432357
• LogD (pH = 7.4): -1.8770077
• Log P: -0.51513726
• Molar Refractivity: 49.743 cm^3
• Polarizability: 20.916681 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%