3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonyl chloride

• ChemBase ID: 286153
• Molecular Formular: C15H17ClO2S
• Molecular Mass: 296.81228
• Monoisotopic Mass: 296.06377846
• SMILES: c1(S(=O)(=O)Cl)c2c(cc(ccc2C)C(C)C)c(c1)C
• Canonical SMILES: CC(c1ccc(c2c(c1)c(C)cc2S(=O)(=O)Cl)C)C
• InChI: InChI=1S/C15H17ClO2S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3
• InChIKey: KUSCLYCMASCDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonyl chloride
• IUPAC Traditional name: 5-isopropyl-3,8-dimethylazulene-1-sulfonyl chloride
• Synonyms: 3,8-dimethyl-5-(propan-2-yl)azulene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD21602722
• PubChem SID: 180671684
• PubChem CID: 73994815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1808777
• LogD (pH = 7.4): 5.1808777
• Log P: 5.1808777
• Molar Refractivity: 80.9756 cm^3
• Polarizability: 32.822277 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%