3-(chlorosulfonyl)-5-methyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid

• ChemBase ID: 276220
• Molecular Formular: C6H4ClN3O4S2
• Molecular Mass: 281.69666
• Monoisotopic Mass: 280.9331753
• SMILES: n12c(S(=O)(=O)Cl)nnc1sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2n(c1C)c(nn2)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4ClN3O4S2/c1-2-3(4(11)12)15-5-8-9-6(10(2)5)16(7,13)14/h1H3,(H,11,12)
• InChIKey: VKHRSQMADPPWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-5-methyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-5-methyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid
• Synonyms: 3-(chlorosulfonyl)-5-methyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD19382089
• PubChem SID: 164332130
• PubChem CID: 54594071

CALCULATED PROPERTIES

• Acid pKa: 3.034479
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3511376
• LogD (pH = 7.4): -3.5091977
• Log P: 0.0902
• Molar Refractivity: 69.5861 cm^3
• Polarizability: 21.813126 Å^3
• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.55

Product Information

• Purity: 95%