2-methanesulfonylpyrimidine-4-carboxylic acid

• ChemBase ID: 66704
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: c1(nc(ccn1)C(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)c1ccnc(n1)S(=O)(=O)C
• InChI: InChI=1S/C6H6N2O4S/c1-13(11,12)6-7-3-2-4(8-6)5(9)10/h2-3H,1H3,(H,9,10)
• InChIKey: WSXZNFILTBDHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-methanesulfonylpyrimidine-4-carboxylic acid
• Synonyms: 2-(Methylsulfonyl)pyrimidine-4-carboxylic acid; 2-Methanesulfonylpyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1370411-46-3
• MDL Number: MFCD09834806
• PubChem SID: 162103478
• PubChem CID: 21992201

CALCULATED PROPERTIES

• Acid pKa: 3.4159558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4600453
• LogD (pH = 7.4): -3.7865639
• Log P: -0.38773674
• Molar Refractivity: 43.5561 cm^3
• Polarizability: 17.11793 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%