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7326-74-1 molecular structure
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3-(ethylsulfamoyl)benzoic acid

ChemBase ID: 238709
Molecular Formular: C9H11NO4S
Molecular Mass: 229.25294
Monoisotopic Mass: 229.04087884
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC
Canonical SMILES:
CCNS(=O)(=O)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C9H11NO4S/c1-2-10-15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,10H,2H2,1H3,(H,11,12)
InChIKey:
GLQZYZFUALLUSS-UHFFFAOYSA-N

Cite this record

CBID:238709 http://www.chembase.cn/molecule-238709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(ethylsulfamoyl)benzoic acid
IUPAC Traditional name
3-(ethylsulfamoyl)benzoic acid
Synonyms
3-[(ethylamino)sulfonyl]benzoic acid
CAS Number
7326-74-1
MDL Number
MFCD06353541
PubChem SID
164294619
PubChem CID
52267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10859 external link Add to cart Please log in.
Data Source Data ID
PubChem 52267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7454069  H Acceptors
H Donor LogD (pH = 5.5) -0.93759876 
LogD (pH = 7.4) -2.46984  Log P 0.81734353 
Molar Refractivity 55.1174 cm3 Polarizability 21.704609 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
199 - 201°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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