3-cyclopropanesulfonamidopropanoic acid

• ChemBase ID: 118511
• Molecular Formular: C6H11NO4S
• Molecular Mass: 193.22084
• Monoisotopic Mass: 193.04087884
• SMILES: S(=O)(=O)(C1CC1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C6H11NO4S/c8-6(9)3-4-7-12(10,11)5-1-2-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: AWMOVXRPLCKAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropanesulfonamidopropanoic acid
• IUPAC Traditional name: 3-cyclopropanesulfonamidopropanoic acid
• Synonyms: N-(cyclopropylsulfonyl)-beta-alanine

Database IDs

• MDL Number: MFCD16653439
• PubChem SID: 162098613
• PubChem CID: 45496798

CALCULATED PROPERTIES

• Acid pKa: 3.7196865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6064217
• LogD (pH = 7.4): -4.1240997
• Log P: -0.8266344
• Molar Refractivity: 41.2064 cm^3
• Polarizability: 17.080664 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.407

Product Information

• Purity: 95+%