Home > Compound List > Compound details
54838-78-7 molecular structure
click picture or here to close

4-[methyl(phenyl)sulfamoyl]benzoic acid

ChemBase ID: 228493
Molecular Formular: C14H13NO4S
Molecular Mass: 291.32232
Monoisotopic Mass: 291.0565289
SMILES and InChIs

SMILES:
S(=O)(=O)(N(c1ccccc1)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
CN(S(=O)(=O)c1ccc(cc1)C(=O)O)c1ccccc1
InChI:
InChI=1S/C14H13NO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h2-10H,1H3,(H,16,17)
InChIKey:
USOAJBIMCUIRFH-UHFFFAOYSA-N

Cite this record

CBID:228493 http://www.chembase.cn/molecule-228493.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[methyl(phenyl)sulfamoyl]benzoic acid
IUPAC Traditional name
4-[methyl(phenyl)sulfamoyl]benzoic acid
Synonyms
4-(Methyl-phenyl-sulfamoyl)-benzoic acid
CAS Number
54838-78-7
MDL Number
MFCD02250185
PubChem SID
164284403
PubChem CID
2377201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00390 external link Add to cart Please log in.
Data Source Data ID
PubChem 2377201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5246203  H Acceptors
H Donor LogD (pH = 5.5) 0.37417746 
LogD (pH = 7.4) -1.0257156  Log P 2.34217 
Molar Refractivity 75.0431 cm3 Polarizability 29.38233 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.714 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle