4-(5-methanesulfonyl-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid

• ChemBase ID: 12342
• Molecular Formular: C13H15NO5S
• Molecular Mass: 297.3269
• Monoisotopic Mass: 297.06709359
• SMILES: C(=O)(N1CCc2cc(ccc12)S(=O)(=O)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c1ccc(c2)S(=O)(=O)C
• InChI: InChI=1S/C13H15NO5S/c1-20(18,19)10-2-3-11-9(8-10)6-7-14(11)12(15)4-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
• InChIKey: XRHVWOVQSCNJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methanesulfonyl-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(5-methanesulfonyl-2,3-dihydroindol-1-yl)-4-oxobutanoic acid
• Synonyms: 4-[5-(Methylsulfonyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid; 4-[5-(Methylsulphonyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid

Database IDs

• CAS Number: 396105-96-7
• MDL Number: MFCD01319206
• PubChem SID: 160975649
• PubChem CID: 2761127

CALCULATED PROPERTIES

• Acid pKa: 3.4602573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2497663
• LogD (pH = 7.4): -3.606796
• Log P: -0.21991795
• Molar Refractivity: 72.2434 cm^3
• Polarizability: 28.444838 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228°C(dec); 225-228(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false