3-(dimethylsulfamoyl)propanoic acid

• ChemBase ID: 261404
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: S(=O)(=O)(N(C)C)CCC(=O)O
• Canonical SMILES: CN(S(=O)(=O)CCC(=O)O)C
• InChI: InChI=1S/C5H11NO4S/c1-6(2)11(9,10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: XFRUNZANVRBDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)propanoic acid
• IUPAC Traditional name: 3-(dimethylsulfamoyl)propanoic acid
• Synonyms: 3-(dimethylsulfamoyl)propanoic acid

Database IDs

• MDL Number: MFCD11169120
• PubChem SID: 164317314
• PubChem CID: 28773888

CALCULATED PROPERTIES

• Acid pKa: 3.7658632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9558837
• LogD (pH = 7.4): -4.4984393
• Log P: -1.2207121
• Molar Refractivity: 38.7681 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%