7-(benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 65558
• Molecular Formular: C13H8ClN3O4S
• Molecular Mass: 337.73832
• Monoisotopic Mass: 336.99240443
• SMILES: n1cnc2c(c1Cl)cc(n2S(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(n1S(=O)(=O)c1ccccc1)ncnc2Cl
• InChI: InChI=1S/C13H8ClN3O4S/c14-11-9-6-10(13(18)19)17(12(9)16-7-15-11)22(20,21)8-4-2-1-3-5-8/h1-7H,(H,18,19)
• InChIKey: IRHIFBDAGLUAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzenesulfonyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-(benzenesulfonyl)-4-chloropyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo-[2,3-d]pyrimidine-6-carboxylic acid; 4-Chloro-7-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD20487118
• PubChem SID: 162031297
• PubChem CID: 71299079

CALCULATED PROPERTIES

• Acid pKa: 3.7243903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17705292
• LogD (pH = 7.4): -1.537181
• Log P: 1.2116809
• Molar Refractivity: 79.7815 cm^3
• Polarizability: 31.223072 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false