2-cyclopropaneamido-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 275972
• Molecular Formular: C7H7ClN2O3S2
• Molecular Mass: 266.72508
• Monoisotopic Mass: 265.95866177
• SMILES: c1(S(=O)(=O)Cl)sc(NC(=O)C2CC2)nc1
• Canonical SMILES: O=C(C1CC1)Nc1ncc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClN2O3S2/c8-15(12,13)5-3-9-7(14-5)10-6(11)4-1-2-4/h3-4H,1-2H2,(H,9,10,11)
• InChIKey: BRTVYWPDUUCTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-cyclopropaneamido-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2-cyclopropaneamido-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD19381990
• PubChem SID: 164331882
• PubChem CID: 54593941

CALCULATED PROPERTIES

• Acid pKa: 10.512767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4460902
• LogD (pH = 7.4): 1.445776
• Log P: 1.4460942
• Molar Refractivity: 56.356 cm^3
• Polarizability: 22.328257 Å^3
• Polar Surface Area: 76.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.991

Product Information

• Purity: 95%