3-((3-((2-Carboxyphenyl)sulfamoyl)phenyl)sulfamoyl)benzoic acid
Basic information
- CAS
745029-05-4- Standard SMILES
O=C(O)c1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3C(=O)O)c2)c1- InChIKey
HXSRDGFHBVLOBK-UHFFFAOYSA-N- Molecular formula
- C20H16N2O8S2
- Average molar mass
- 476.5 g/mol
- Monoisotopic mass
- 476.03480782
Names & identifiers
- Preferred name
- 3-((3-((2-Carboxyphenyl)sulfamoyl)phenyl)sulfamoyl)benzoic acid
- IUPAC
- 2-[[3-[(3-carboxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acid
- English name
- 3-({3-[(2-carboxyphenyl)sulfamoyl]phenyl}sulfamoyl)benzoic acid
- Molecular formula
- C20H16N2O8S2
- Molecular weight
- 476.48
Names & synonyms
745029-05-43-({3-[(2-carboxyphenyl)sulfamoyl]phenyl}sulfamoyl)benzoic acid3-((3-((2-Carboxyphenyl)sulfamoyl)phenyl)sulfamoyl)benzoic acidRefChem:488391858-987-62-[[3-[(3-carboxyphenyl)sulfonylamino]phenyl]sulfonylamino]benzoic acidAKOS008017913EN300-245381AB00724326-01Z530391003-({3-[(2-carboxyphenyl)sulfamoyl]phenyl}sulfamoyl)benzoicacid2-((3-((3-Carboxyphenyl)sulfonamido)phenyl)sulfonamido)benzoic acid
Show more names
Benzoic acid, 2-[[[3-[[(3-carboxyphenyl)sulfonyl]amino]phenyl]sulfonyl]amino]-
Database identifiers
- CAS
745029-05-4- PubChem CID
- 4587632
- EC Number
- 858-987-6
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 184 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 894
Physicochemical properties
- Boiling point
- 761.1 · 761.1±70.0 °C(Predicted)
- Density
- 1.627 · 1.627±0.06 g/cm3(Predicted)
- pka
- 3.26 · 3.26±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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
- H319-H335-H315-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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