1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 232756
• Molecular Formular: C10H13NO4S2
• Molecular Mass: 275.34452
• Monoisotopic Mass: 275.0285999
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1sc(cc1)C
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C10H13NO4S2/c1-7-4-5-9(16-7)17(14,15)11-6-2-3-8(11)10(12)13/h4-5,8H,2-3,6H2,1H3,(H,12,13)
• InChIKey: XVCFDYYHZJBEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(5-methylthiophen-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(5-methylthien-2-yl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD06255098
• PubChem SID: 164288666
• PubChem CID: 3762482

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.38235754
• LogD (pH = 7.4): -1.6907281
• Log P: 1.7146645
• Molar Refractivity: 62.7022 cm^3
• Polarizability: 25.216179 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.3901165
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.843

Product Information

• Purity: 95%