5-(dimethylamino)naphthalene-1-sulfonyl fluoride

• ChemBase ID: 156128
• Molecular Formular: C12H12FNO2S
• Molecular Mass: 253.2925832
• Monoisotopic Mass: 253.05727785
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)F
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)F)C
• InChI: InChI=1S/C12H12FNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3
• InChIKey: JMHHECQPPFEVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)naphthalene-1-sulfonyl fluoride
• IUPAC Traditional name: 5-(dimethylamino)naphthalene-1-sulfonyl fluoride
• Synonyms: 5-(Dimethylamino)-1-naphthalenesulfonyl fluoride; DNSF; Dansyl fluoride

Database IDs

• CAS Number: 34523-28-9
• EC Number: 252-071-4
• MDL Number: MFCD00042702
• Beilstein Number: 2127631
• PubChem SID: 162250266
• PubChem CID: 93175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6851223
• LogD (pH = 7.4): 2.7288926
• Log P: 2.7294803
• Molar Refractivity: 66.496 cm^3
• Polarizability: 26.48956 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 360 nm; λem 580 nm in methanol

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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: ≥99.0% (HPLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C12H12FNO2S

DETAILS

Sigma Aldrich - 39223

Other Notes
A specific serine-type protease inhibitor1,2.