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885269-32-9 molecular structure
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4-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid

ChemBase ID: 297316
Molecular Formular: C19H14ClNO4S
Molecular Mass: 387.83676
Monoisotopic Mass: 387.03320661
SMILES and InChIs

SMILES:
c1cc(ccc1c1ccc(cc1)Cl)S(=O)(=O)Nc1ccc(cc1)C(=O)O
Canonical SMILES:
Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C19H14ClNO4S/c20-16-7-1-13(2-8-16)14-5-11-18(12-6-14)26(24,25)21-17-9-3-15(4-10-17)19(22)23/h1-12,21H,(H,22,23)
InChIKey:
AYWSYJTWHIPSFL-UHFFFAOYSA-N

Cite this record

CBID:297316 http://www.chembase.cn/molecule-297316.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid
IUPAC Traditional name
4-[4-(4-chlorophenyl)benzenesulfonamido]benzoic acid
Synonyms
4-(4'-Chloro-4-biphenylylsulfonylamino)benzoic acid
4-(4'-氯-4-联苯基磺酰基氨)苯甲酸
CAS Number
885269-32-9
MDL Number
MFCD06409447
PubChem SID
180682847
PubChem CID
44669160

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44669160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4896293  H Acceptors
H Donor LogD (pH = 5.5) 3.319399 
LogD (pH = 7.4) 1.4823859  Log P 4.369764 
Molar Refractivity 100.0874 cm3 Polarizability 40.318085 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
298°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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