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10252-64-9 molecular structure
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4-(ethylsulfamoyl)benzoic acid

ChemBase ID: 239519
Molecular Formular: C9H11NO4S
Molecular Mass: 229.25294
Monoisotopic Mass: 229.04087884
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)O)cc1)NCC
Canonical SMILES:
CCNS(=O)(=O)c1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H11NO4S/c1-2-10-15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKey:
SKSHUBLFLCCPLP-UHFFFAOYSA-N

Cite this record

CBID:239519 http://www.chembase.cn/molecule-239519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethylsulfamoyl)benzoic acid
IUPAC Traditional name
4-(ethylsulfamoyl)benzoic acid
Synonyms
4-[(ethylamino)sulfonyl]benzoic acid
CAS Number
10252-64-9
MDL Number
MFCD06357875
PubChem SID
164295429
PubChem CID
611766

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11033 external link Add to cart Please log in.
Data Source Data ID
PubChem 611766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5391765  H Acceptors
H Donor LogD (pH = 5.5) -1.1366402 
LogD (pH = 7.4) -2.5463495  Log P 0.81734353 
Molar Refractivity 55.1174 cm3 Polarizability 21.705196 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
1.661 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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