propyl 4-(chlorosulfonyl)benzoate

• ChemBase ID: 269568
• Molecular Formular: C10H11ClO4S
• Molecular Mass: 262.70994
• Monoisotopic Mass: 262.00665751
• SMILES: S(=O)(=O)(c1ccc(C(=O)OCCC)cc1)Cl
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H11ClO4S/c1-2-7-15-10(12)8-3-5-9(6-4-8)16(11,13)14/h3-6H,2,7H2,1H3
• InChIKey: XBTYFDSZELIUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-(chlorosulfonyl)benzoate
• IUPAC Traditional name: propyl 4-(chlorosulfonyl)benzoate
• Synonyms: propyl 4-(chlorosulfonyl)benzoate

Database IDs

• MDL Number: MFCD08445095
• PubChem SID: 164325478
• PubChem CID: 16228514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8023562
• LogD (pH = 7.4): 2.8023562
• Log P: 2.8023562
• Molar Refractivity: 61.5501 cm^3
• Polarizability: 24.55794 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%