4-(1,2,3-thiadiazol-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 101111
• Molecular Formular: C8H5ClN2O2S2
• Molecular Mass: 260.7205
• Monoisotopic Mass: 259.94809709
• SMILES: S(=O)(=O)(c1ccc(c2nnsc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C8H5ClN2O2S2/c9-15(12,13)7-3-1-6(2-4-7)8-5-14-11-10-8/h1-5H
• InChIKey: IFHXVVWZBVKDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)benzenesulfonyl chloride
• Synonyms: 4-(1,2,3-thiadiazol-4-yl)benzenesulfonyl chloride

Database IDs

• CAS Number: 499771-00-5
• MDL Number: MFCD04115378
• PubChem SID: 162088205
• PubChem CID: 2795347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5413616
• LogD (pH = 7.4): 2.541362
• Log P: 2.541362
• Molar Refractivity: 59.3144 cm^3
• Polarizability: 24.303085 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%