1-(benzenesulfonyl)-3-bromo-1H-indole

• ChemBase ID: 64158
• Molecular Formular: C14H10BrNO2S
• Molecular Mass: 336.2037
• Monoisotopic Mass: 334.96156157
• SMILES: n1(S(=O)(=O)c2ccccc2)cc(c2c1cccc2)Br
• Canonical SMILES: Brc1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H10BrNO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
• InChIKey: MXPFKHHDXIJNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-3-bromo-1H-indole
• IUPAC Traditional name: 1-(benzenesulfonyl)-3-bromoindole
• Synonyms: 1-(Benzenesulphonyl)-3-bromo-1H-indole; 1-Benzenesulfonyl-3-bromo-1H-indole; 3-Bromo-(1-phenylsulfonyl)indole; 3-Bromo-1-(phenylsulfonyl)-1H-indole; 3-Bromo-1-(phenylsulfonyl)indole; 3-溴-(1-苯磺酰)吲哚

Database IDs

• CAS Number: 99655-68-2
• MDL Number: MFCD02681986
• PubChem SID: 24882589; 162029897
• PubChem CID: 2776215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7701344
• LogD (pH = 7.4): 3.7701344
• Log P: 3.7701344
• Molar Refractivity: 77.7876 cm^3
• Polarizability: 31.957188 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-126 °C(lit.); 122-126°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C14H10BrNO2S

DETAILS

Sigma Aldrich - 633933

Packaging
10 g in glass bottle