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13029-72-6 molecular structure
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2-(4-chlorobenzenesulfonamido)acetic acid

ChemBase ID: 40234
Molecular Formular: C8H8ClNO4S
Molecular Mass: 249.67142
Monoisotopic Mass: 248.98625642
SMILES and InChIs

SMILES:
S(=O)(=O)(NCC(=O)O)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)CNS(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C8H8ClNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKey:
LOZHABFZMAUWBU-UHFFFAOYSA-N

Cite this record

CBID:40234 http://www.chembase.cn/molecule-40234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonamido)acetic acid
IUPAC Traditional name
4-chlorobenzenesulfonamidoacetic acid
Synonyms
2-{[(4-Chlorophenyl)sulfonyl]amino}acetic acid
(4-Chloro-benzenesulfonylamino)-acetic acid
CAS Number
13029-72-6
MDL Number
MFCD01104937
PubChem SID
162044997
PubChem CID
737466

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6999671  H Acceptors
H Donor LogD (pH = 5.5) -1.8415179 
LogD (pH = 7.4) -2.6183484  Log P 0.8849806 
Molar Refractivity 54.002 cm3 Polarizability 21.876293 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
177 - 179°C expand Show data source
180 - 182 °C expand Show data source
180-182°C expand Show data source
Partition Coefficient
1.098 expand Show data source
Hydrophobicity(logP)
1.704 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
92% expand Show data source
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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