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62310-17-2 molecular structure
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2-chloro-5-(diethylsulfamoyl)benzoic acid

ChemBase ID: 228457
Molecular Formular: C11H14ClNO4S
Molecular Mass: 291.75116
Monoisotopic Mass: 291.03320661
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(CC)CC
Canonical SMILES:
CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)CC
InChI:
InChI=1S/C11H14ClNO4S/c1-3-13(4-2)18(16,17)8-5-6-10(12)9(7-8)11(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKey:
IWLIXVSPGIDTAZ-UHFFFAOYSA-N

Cite this record

CBID:228457 http://www.chembase.cn/molecule-228457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(diethylsulfamoyl)benzoic acid
IUPAC Traditional name
2-chloro-5-(diethylsulfamoyl)benzoic acid
Synonyms
2-Chloro-5-diethylsulfamoyl-benzoic acid
CAS Number
62310-17-2
MDL Number
MFCD00625734
PubChem SID
164284367
PubChem CID
767895

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00330 external link Add to cart Please log in.
Data Source Data ID
PubChem 767895 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7409005  H Acceptors
H Donor LogD (pH = 5.5) -0.6899157 
LogD (pH = 7.4) -1.4965222  Log P 2.0018723 
Molar Refractivity 69.5675 cm3 Polarizability 27.31897 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
122 - 124°C expand Show data source
Hydrophobicity(logP)
2.46 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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