4-fluorobenzene-1-sulfonamide

• ChemBase ID: 1556
• Molecular Formular: C6H6FNO2S
• Molecular Mass: 175.1807432
• Monoisotopic Mass: 175.01032766
• SMILES: NS(=O)(=O)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
• InChIKey: LFLSATHZMYYIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluorobenzenesulfonamide
• Synonyms: 4-Fluorobenzenesulfonamide; 4-Flourobenzenesulfonamide; 4-Fluorobenzenesulfonamide; 4-Fluorobenzenesulphonamide 97%; 4-氟苯磺酰胺

Database IDs

• CAS Number: 402-46-0; 402-46-8
• EC Number: 206-946-2
• MDL Number: MFCD00025384
• PubChem SID: 24878629; 160965013; 46507854
• PubChem CID: 120231

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72195977
• LogD (pH = 7.4): 0.720492
• Log P: 0.72197855
• Molar Refractivity: 38.4323 cm^3
• Polarizability: 15.395483 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.62
• LOG S: -1.91
• Solubility (Water): 2.16e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 124-127 °C(lit.); 124-127°C
• Partition Coefficient: 0.487

Safety Information

• Storage Warning: IRRITANT; Irritant/Toxic
• RTECS: DB2630000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: FC6H4SO2NH2

DETAILS

DrugBank - DB01784

Drug information: experimental

Sigma Aldrich - 542733

Packaging
1, 5 g in glass bottle