1-(butane-1-sulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 259353
• Molecular Formular: C9H17NO4S
• Molecular Mass: 235.30058
• Monoisotopic Mass: 235.08782903
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C9H17NO4S/c1-2-3-7-15(13,14)10-6-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: NSVGZDWWWLPNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(butane-1-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(butane-1-sulfonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08445030
• PubChem SID: 164315263
• PubChem CID: 16228453

CALCULATED PROPERTIES

• Acid pKa: 3.5973847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4139525
• LogD (pH = 7.4): -2.8600225
• Log P: 0.4839279
• Molar Refractivity: 55.2286 cm^3
• Polarizability: 22.523064 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%