2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl 6-{[(4-methylphenyl)sulfonyl]amino}hexanoate
Basic information
- CAS
371928-80-2- Standard SMILES
Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1- InChIKey
COKXYCDQRRLOEA-UHFFFAOYSA-N- Molecular formula
- C23H22F3NO6S
- Average molar mass
- 497.5 g/mol
- Monoisotopic mass
- 497.11199308
Names & identifiers
- Preferred name
- 2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl 6-{[(4-methylphenyl)sulfonyl]amino}hexanoate
- IUPAC
- [2-oxo-4-(trifluoromethyl)chromen-7-yl] 6-[(4-methylphenyl)sulfonylamino]hexanoate
- English name
- 2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl 6-(4-methylphenylsulfonamido)hexanoate
- Molecular formula
- C23H22F3NO6S
- Molecular weight
- 497.48
Names & synonyms
2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl 6-{[(4-methylphenyl)sulfonyl]amino}hexanoate371928-80-2EiM07-16212STL303468AKOS0163662132-oxo-4-(trifluoromethyl)-2H-chromen-7-yl 6-(4-methylphenylsulfonamido)hexanoate6-(TOLUENE-4-SULFONYLAMINO)-HEXANOIC ACID 2-OXO-4-TRI-F-ME-2H-CHROMEN-7-YL ESTERHexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-, 2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl ester
Database identifiers
- CAS
371928-80-2- PubChem CID
- 4358722
- EC Number
- 165-932-3
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 859
Physicochemical properties
- Boiling point
- 602.2 · 602.2±65.0 °C(Predicted)
- Density
- 1.37 · 1.370±0.06 g/cm3(Predicted)
- pka
- 11.74 · 11.74±0.50(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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