3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
Basic information
- CAS
721418-13-9- Standard SMILES
COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)O)c1- InChIKey
UKEFWLFMSYKRRG-UHFFFAOYSA-N- Molecular formula
- C21H19NO5S
- Average molar mass
- 397.4 g/mol
- Monoisotopic mass
- 397.09839388
Names & identifiers
- Preferred name
- 3-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acid
- IUPAC
- 3-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoic acid
- English name
- 3-[Benzyl-(2-methoxy-phenyl)-sulfamoyl]-benzoic acid
- Molecular formula
- C21H19NO5S
- Molecular weight
- 397.44
Names & synonyms
3-[benzyl(2-methoxyphenyl)sulfamoyl]benzoic acid721418-13-93-(Benzyl(2-methoxyphenyl)sulfamoyl)benzoic acidRefChem:494246981-307-53-[benzyl-(2-methoxyphenyl)sulfamoyl]benzoic Acid3-[Benzyl-(2-methoxy-phenyl)-sulfamoyl]-benzoic acidMLS000417612SCHEMBL2119689CHEMBL1376530HMS2524E19AKOS034462052
Show more names
Benzoic acid, 3-[[(2-methoxyphenyl)(phenylmethyl)amino]sulfonyl]-
SMR000242739CS-0219531EN300-042563-[benzyl(2-methoxyphenyl)sulfamoyl]benzoicacidG35786AB00565437-02Z56862301
Database identifiers
- CAS
721418-13-9- PubChem CID
- 2396426
- ChEMBL
CHEMBL1376530- EC Number
- 981-307-5
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 92.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 611
Physicochemical properties
- Boiling point
- 616.9 · 616.9±65.0 °C(Predicted)
- Density
- 1.35 · 1.350±0.06 g/cm3(Predicted)
- pka
- 3.63 · 3.63±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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…