1-(2,3-dihydro-1H-indene-5-sulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 30188
• Molecular Formular: C14H17NO4S
• Molecular Mass: 295.35408
• Monoisotopic Mass: 295.08782903
• SMILES: S(=O)(=O)(N1C(C(=O)O)CCC1)c1cc2c(cc1)CCC2
• Canonical SMILES: OC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C14H17NO4S/c16-14(17)13-5-2-8-15(13)20(18,19)12-7-6-10-3-1-4-11(10)9-12/h6-7,9,13H,1-5,8H2,(H,16,17)
• InChIKey: SKWFXMCMFQHSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,3-dihydro-1H-indene-5-sulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(Indane-5-sulfonyl)-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD05668176
• PubChem SID: 160993495
• PubChem CID: 647028

CALCULATED PROPERTIES

• Acid pKa: 3.2835345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06841786
• LogD (pH = 7.4): -1.299485
• Log P: 2.1300514
• Molar Refractivity: 74.2614 cm^3
• Polarizability: 29.296143 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false