3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
Basic information
- CAS
380193-68-0- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)c1- InChIKey
JCPVFSKGIIVYIS-UHFFFAOYSA-N- Molecular formula
- C20H17NO5S
- Average molar mass
- 383.4 g/mol
- Monoisotopic mass
- 383.08274382
Names & identifiers
- Preferred name
- 3-{[4-(Benzyloxy)phenyl]sulfamoyl}benzoic acid
- IUPAC
- 3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoic acid
- English name
- 3-(N-(4-(Benzyloxy)phenyl)sulfamoyl)benzoic acid
- Molecular formula
- C20H17NO5S
- Molecular weight
- 383.42
Names & synonyms
3-{[4-(benzyloxy)phenyl]sulfamoyl}benzoic acid3-((4-(benzyloxy)phenyl)sulfamoyl)benzoic acidRefChem:488524852-730-1380193-68-03-(4-Benzyloxy-phenylsulfamoyl)-benzoic acid3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoic Acid3-(N-(4-(Benzyloxy)phenyl)sulfamoyl)benzoic acid3-[N-[4-(Benzyloxy)phenyl]sulfamoyl]benzoic AcidOprea1_322332MLS001166655SCHEMBL5368222
Show more names
Benzoic acid, 3-[[[4-(phenylmethoxy)phenyl]amino]sulfonyl]-
CHEMBL1300922DTXSID40368292HMS2889L12FQA19368MFCD02720446AKOS000114737WYE-175768SMR000591141
Database identifiers
- CAS
380193-68-0- PubChem CID
- 2369482
- DTXSID
DTXSID40368292- ChEMBL
CHEMBL1300922- EC Number
- 852-730-1
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 574
Physicochemical properties
- Boiling point
- 613.7 · 613.7±65.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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