1-(cyclohexylmethyl)-5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride

• ChemBase ID: 254508
• Molecular Formular: C13H15Cl4NO3S
• Molecular Mass: 407.1401
• Monoisotopic Mass: 404.95267507
• SMILES: c1(S(=O)(=O)Cl)cc(n(c1)CC1CCCCC1)C(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cc(cn1CC1CCCCC1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H15Cl4NO3S/c14-13(15,16)12(19)11-6-10(22(17,20)21)8-18(11)7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2
• InChIKey: LTCFKHCFWAKOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-(trichloroacetyl)pyrrole-3-sulfonyl chloride
• Synonyms: 1-(cyclohexylmethyl)-5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD09863283
• PubChem SID: 164310418
• PubChem CID: 42943775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5674295
• LogD (pH = 7.4): 4.5674295
• Log P: 4.5674295
• Molar Refractivity: 91.4476 cm^3
• Polarizability: 35.700397 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.393

Product Information

• Purity: 95%