2-(1,1-dioxo-1λ6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 124503
• Molecular Formular: C13H11NO6S
• Molecular Mass: 309.29454
• Monoisotopic Mass: 309.03070808
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C1CS(=O)(=O)CC1
• Canonical SMILES: O=C1N(C2CCS(=O)(=O)C2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C13H11NO6S/c15-11-9-2-1-7(13(17)18)5-10(9)12(16)14(11)8-3-4-21(19,20)6-8/h1-2,5,8H,3-4,6H2,(H,17,18)
• InChIKey: IABZZPAAVQPBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(1,1-dioxidotetrahydrothiophen-3-yl)-1,3-dioxoisoindoline-5-carboxylic acid; 2-(1,1-dioxo-1$l^{6}-thiolan-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD13623734
• PubChem SID: 162218856
• PubChem CID: 43216775

CALCULATED PROPERTIES

• Acid pKa: 3.5467296
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.591941
• LogD (pH = 7.4): -4.0061307
• Log P: -0.64523435
• Molar Refractivity: 72.0187 cm^3
• Polarizability: 27.512766 Å^3
• Polar Surface Area: 108.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%