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

• ChemBase ID: 250969
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C8H15NO4S/c1-2-6-14(12,13)9-5-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: VBVSBNMTWKHULT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07691361
• PubChem SID: 164306879
• PubChem CID: 16226827

CALCULATED PROPERTIES

• Acid pKa: 3.4964182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9557586
• LogD (pH = 7.4): -3.3370926
• Log P: 0.039359245
• Molar Refractivity: 50.6276 cm^3
• Polarizability: 20.704468 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%