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7478-88-8 molecular structure
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3-(4-acetamidobenzenesulfonamido)propanoic acid

ChemBase ID: 59890
Molecular Formular: C11H14N2O5S
Molecular Mass: 286.30426
Monoisotopic Mass: 286.06234256
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(NC(=O)C)cc1)NCCC(=O)O
Canonical SMILES:
OC(=O)CCNS(=O)(=O)c1ccc(cc1)NC(=O)C
InChI:
InChI=1S/C11H14N2O5S/c1-8(14)13-9-2-4-10(5-3-9)19(17,18)12-7-6-11(15)16/h2-5,12H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKey:
WJPNHFVXBVQRJG-UHFFFAOYSA-N

Cite this record

CBID:59890 http://www.chembase.cn/molecule-59890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-acetamidobenzenesulfonamido)propanoic acid
IUPAC Traditional name
3-(4-acetamidobenzenesulfonamido)propanoic acid
Synonyms
N-{[4-(Acetylamino)phenyl]sulfonyl}-beta-alanine
3-(4-acetamidophenylsulfonamido)propanoic acid
3-({[4-(acetylamino)phenyl]sulfonyl}amino)propanoic acid
CAS Number
7478-88-8
MDL Number
MFCD01140124
PubChem SID
162064653
PubChem CID
344574

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 344574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2427533  H Acceptors
H Donor LogD (pH = 5.5) -2.4813848 
LogD (pH = 7.4) -3.682528  Log P -0.24434094 
Molar Refractivity 68.7596 cm3 Polarizability 26.672806 Å3
Polar Surface Area 112.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 - 162°C expand Show data source
Hydrophobicity(logP)
0.107 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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