but-3-yn-1-yl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 76934
• Molecular Formular: C10H9ClO3S
• Molecular Mass: 244.69466
• Monoisotopic Mass: 243.99609283
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)OCCC#C
• Canonical SMILES: C#CCCOS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClO3S/c1-2-3-8-14-15(12,13)10-6-4-9(11)5-7-10/h1,4-7H,3,8H2
• InChIKey: MXZMYISRJWSFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-1-yl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: but-3-yn-1-yl 4-chlorobenzenesulfonate
• Synonyms: (But-3-yn-1-yl) 4-chlorobenzenesulphonate

Database IDs

• MDL Number: MFCD09864816
• PubChem SID: 162041833
• PubChem CID: 26369912

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6529021
• LogD (pH = 7.4): 2.6529021
• Log P: 2.6529021
• Molar Refractivity: 58.3028 cm^3
• Polarizability: 23.359694 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant