4-acetamidobenzene-1-sulfonyl chloride

• ChemBase ID: 89845
• Molecular Formular: C8H8ClNO3S
• Molecular Mass: 233.67202
• Monoisotopic Mass: 232.9913418
• SMILES: S(=O)(=O)(c1ccc(cc1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H8ClNO3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)
• InChIKey: GRDXCFKBQWDAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamidobenzenesulfonyl chloride
• Synonyms: 4-Acetamidobenzenesulfonyl chloride; p-ACETAMINOBENZENESULFONYL CHLORIDE; 4-Acetamidobenzenesulfonyl chloride; N-Acetylsulfanilyl chloride; 4-(Acetylamino)benzene-2,3,5,6-sulfonyl Chloride; NSC 127860; ASC; 4-(Acetylamino)phenylsulfonyl Chloride; p-Acetamidophenylsulfonyl Chloride; N-Acetylsulfanilyl Chloride; Dagenan Chloride; N-(4-Chlorosulfonylphenyl)acetamide; 4-(Acetylamino)benzenesulfonyl Chloride; 4-acetamidobenzene-1-sulfonyl chloride; 4-Acetamidobenzenesulphonyl chloride; 4-乙酰氨基苯磺酰氯; 4-乙酰氨基苯磺酰氯; N-乙酰磺胺酰氯

Database IDs

• CAS Number: 121-60-8
• EC Number: 204-485-1
• MDL Number: MFCD00007442
• Beilstein Number: 746676
• Merck Index: 14103
• PubChem SID: 162076700; 24847112
• PubChem CID: 8481

CALCULATED PROPERTIES

• Acid pKa: 13.388176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1572592
• LogD (pH = 7.4): 1.1572587
• Log P: 1.1572592
• Molar Refractivity: 55.1152 cm^3
• Polarizability: 21.34403 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142°C; 142-145 °C (dec.)(lit.); ca 146°C dec.

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; Moisture Sensitive
• RTECS: DB8837500
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (AT); 98%; 98+%
• Grade: purum
• Linear Formula: 4-(CH3CONH)C6H4SO2Cl

DETAILS

MP Biomedicals - 05211363

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112747

Packaging
1 kg in glass bottle
100 g in glass bottle

Toronto Research Chemicals - A170950

A sulfanilamide derivative of Chitosan with antifungal properties.

REFERENCES

• Tashiro, T., et al.: Bioorg. Med. Chem., 16, 8896 (2008)
• Alcalde, E., et al.: J. Med. Chem., 52, 675 (2008)