3-[5-(dimethylsulfamoyl)pyridin-3-yl]prop-2-enoic acid

• ChemBase ID: 273376
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: S(=O)(=O)(c1cc(/C=C/C(=O)O)cnc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1cncc(c1)/C=C/C(=O)O)C
• InChI: InChI=1S/C10H12N2O4S/c1-12(2)17(15,16)9-5-8(6-11-7-9)3-4-10(13)14/h3-7H,1-2H3,(H,13,14)
• InChIKey: RTXSBTMWKUJVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(dimethylsulfamoyl)pyridin-3-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(dimethylsulfamoyl)pyridin-3-yl]prop-2-enoic acid
• Synonyms: 3-[5-(dimethylsulfamoyl)pyridin-3-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD16238929
• PubChem SID: 164329286
• PubChem CID: 52200981

CALCULATED PROPERTIES

• Acid pKa: 3.370886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.146382
• LogD (pH = 7.4): -3.4389918
• Log P: -0.028203266
• Molar Refractivity: 62.8543 cm^3
• Polarizability: 24.35676 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%