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63421-69-2 molecular structure
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4-(4-methoxybenzenesulfonamido)benzoic acid

ChemBase ID: 800379
Molecular Formular: C14H13NO5S
Molecular Mass: 307.32172
Monoisotopic Mass: 307.05144352
SMILES and InChIs

SMILES:
c1(C(=O)O)ccc(cc1)NS(=O)(=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C14H13NO5S/c1-20-12-6-8-13(9-7-12)21(18,19)15-11-4-2-10(3-5-11)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey:
MSMKGVOKGQWPCH-UHFFFAOYSA-N

Cite this record

CBID:800379 http://www.chembase.cn/molecule-800379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxybenzenesulfonamido)benzoic acid
IUPAC Traditional name
4-(4-methoxybenzenesulfonamido)benzoic acid
Synonyms
4-(4-Methoxy-benzenesulfonylamino)-benzoic acid
CAS Number
63421-69-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15879 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15879 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4897842  H Acceptors
H Donor LogD (pH = 5.5) 0.91098964 
LogD (pH = 7.4) -0.89685684  Log P 1.9608227 
Molar Refractivity 76.6096 cm3 Polarizability 30.0933 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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