2-(benzenesulfonyl)cyclohepta-1,3-diene

• ChemBase ID: 152839
• Molecular Formular: C13H14O2S
• Molecular Mass: 234.31406
• Monoisotopic Mass: 234.07145069
• SMILES: c1ccc(cc1)S(=O)(=O)C1=CCCCC=C1
• Canonical SMILES: O=S(=O)(c1ccccc1)C1=CCCCC=C1
• InChI: InChI=1S/C13H14O2S/c14-16(15,13-10-6-3-7-11-13)12-8-4-1-2-5-9-12/h3-4,6-11H,1-2,5H2
• InChIKey: JBFCGKYPRPLNFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)cyclohepta-1,3-diene
• IUPAC Traditional name: 2-(benzenesulfonyl)cyclohepta-1,3-diene
• Synonyms: 2-(Phenylsulfonyl)-1,3-cycloheptadiene; 2-苯磺酰-1,3-环庚二烯

Database IDs

• CAS Number: 118160-44-4
• MDL Number: MFCD05664229
• PubChem SID: 24879782; 162246982
• PubChem CID: 11746589

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9756904
• LogD (pH = 7.4): 2.9756904
• Log P: 2.9756904
• Molar Refractivity: 67.8838 cm^3
• Polarizability: 26.14321 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5SO2C7H9

DETAILS

Sigma Aldrich - 558923

Packaging
1 g in glass bottle