3-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid
Basic information
- CAS
721418-23-1- Standard SMILES
O=C(O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1- InChIKey
LZPABIQQEMEBFI-UHFFFAOYSA-N- Molecular formula
- C21H15ClF3NO4S
- Average molar mass
- 469.9 g/mol
- Monoisotopic mass
- 469.0362413
Names & identifiers
- Preferred name
- 3-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid
- IUPAC
- 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic acid
- English name
- 3-[BENZYL-(3-TRIFLUOROMETHYL-PHENYL)-SULFAMOYL]-4-CHLORO-BENZOIC ACID
- Molecular formula
- C21H15ClF3NO4S
- Molecular weight
- 469.86
Names & synonyms
721418-23-13-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-4-chloro-benzoic acid3-{benzyl[3-(trifluoromethyl)phenyl]sulfamoyl}-4-chlorobenzoic acidMFCD039507673-(N-Benzyl-N-(3-(trifluoromethyl)phenyl)sulfamoyl)-4-chlorobenzoic acid3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic acid3-(BENZYL[3-(TRIFLUOROMETHYL)PHENYL]SULFAMOYL)-4-CHLOROBENZOIC ACID3-[N-Benzyl-N-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chlorobenzoic Acid3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]-4-chloro-benzoic AcidAKOS027427110SY133041CS-0219530
Show more names
4-Chloro-3-[[(benzyl)[3-(trifluoromethyl)phenyl]amino]sulfonyl]benzoic acid4-Chloro-3-[[(phenylmethyl)[3-(trifluoromethyl)phenyl]amino]sulfonyl]benzoic acidBenzoic acid, 4-chloro-3-[[(phenylmethyl)[3-(trifluoromethyl)phenyl]amino]sulfonyl]-
EN300-04254G43018F642433Z568623033-(N-Benzyl-N-(3-(trifluoromethyl)phenyl)sulfamoyl)-4-chlorobenzoicacid
Database identifiers
- CAS
721418-23-1- PubChem CID
- 2396432
- EC Number
- 173-324-4
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 721
Physicochemical properties
- Boiling point
- 618.4 · 618.4±65.0 °C(Predicted)
- Density
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- pka
- 3.39 · 3.39±0.10(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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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. 4 (100%)
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Compound notes
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