4-[(4-Methylphenyl)sulfonyl-octylamino]benzoic acid
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Basic information
- CAS
82318-17-0- Standard SMILES
CCCCCCCCN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(C)cc1- InChIKey
CLEASTWYNXZUOL-UHFFFAOYSA-N- Molecular formula
- C22H29NO4S
- Average molar mass
- 403.5 g/mol
- Monoisotopic mass
- 403.18172958
Names & identifiers
- Preferred name
- 4-[(4-Methylphenyl)sulfonyl-octylamino]benzoic acid
- IUPAC
- 4-[(4-methylphenyl)sulfonyl-octylamino]benzoic acid
- English name
- 4-(4-Methyl-N-octylphenylsulfonaMido)benzoic acid
- Molecular formula
- C22H29NO4S
- Molecular weight
- 403.54
Names & synonyms
4-[(4-methylphenyl)sulfonyl-octylamino]benzoic acid82318-17-0CHEMBL1774311NSC164958DTXSID80304250BDBM50343532NSC-1649584-(4-Methyl-N-octylbenzene-1-sulfonamido)benzoic acid4-(4-Methyl-N-octylphenylsulfonaMido)benzoic acidBenzoic acid, 4-[[(4-methylphenyl)sulfonyl]octylamino]-
Database identifiers
- CAS
82318-17-0- PubChem CID
- 295563
- DTXSID
DTXSID80304250- ChEMBL
CHEMBL1774311
Properties
Computed structural propertiesFilling in
- XLogP
- 5.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 556
Physicochemical properties
- Melting point
- 178 · 178-179 °C
- Boiling point
- 567.1 · 567.1±60.0 °C(Predicted)
- Density
- 1.181 · 1.181±0.06 g/cm3(Predicted)
- pka
- 4.28 · 4.28±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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