4-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-3-(fluorosulfonyl)benzene-1-sulfonate

• ChemBase ID: 156813
• Molecular Formular: C27H29FN2O6S2
• Molecular Mass: 560.6573632
• Monoisotopic Mass: 560.14510688
• SMILES: CCN(CC)c1ccc2c(c1)oc1cc(=[N+](CC)CC)ccc1c2c1ccc(cc1S(=O)(=O)F)S(=O)(=O)[O-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)F)S(=O)(=O)[O-])ccc(=[N+](CC)CC)c1)CC
• InChI: InChI=1S/C27H29FN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(38(33,34)35)17-26(23)37(28,31)32/h9-17H,5-8H2,1-4H3
• InChIKey: OVVHIVNJSALABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]-3-(fluorosulfonyl)benzene-1-sulfonate
• IUPAC Traditional name: 4-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]-3-(fluorosulfonyl)benzenesulfonate
• Synonyms: Sulforhodamine B 2-acid fluoride

Database IDs

• CAS Number: 98806-82-7
• MDL Number: MFCD00216745
• PubChem SID: 24888562; 162250950
• PubChem CID: 4278779

CALCULATED PROPERTIES

• Acid pKa: -2.5856686
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7561119
• LogD (pH = 7.4): 2.7770734
• Log P: -0.051086012
• Molar Refractivity: 169.7239 cm^3
• Polarizability: 56.634808 Å^3
• Polar Surface Area: 106.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 560 nm; λem ~580 nm in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (UV)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C27H29FN2O6S2