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21957-58-4 molecular structure
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(2S)-2-(4-methylbenzenesulfonamido)propanoic acid

ChemBase ID: 178757
Molecular Formular: C10H13NO4S
Molecular Mass: 243.27952
Monoisotopic Mass: 243.0565289
SMILES and InChIs

SMILES:
[C@H](NS(=O)(=O)c1ccc(cc1)C)(C)C(=O)O
Canonical SMILES:
C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKey:
LQXKHFZRJYXXFA-QMMMGPOBSA-N

Cite this record

CBID:178757 http://www.chembase.cn/molecule-178757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(4-methylbenzenesulfonamido)propanoic acid
IUPAC Traditional name
(2S)-2-(4-methylbenzenesulfonamido)propanoic acid
Synonyms
N-[(4-Methylphenyl)sulfonyl]-L-alanine
(2S)-2-[[(4-Methylphenyl)sulfonyl]amino]propanoic Acid
N-(Toluene-4-sulfonyl)-L-alanine
N-Tosyl-L-alanine
(S)-2-(4-Methylphenylsulfonamido)propanoic acid
CAS Number
21957-58-4
MDL Number
MFCD02259513
PubChem SID
164234667
PubChem CID
737622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.132513  H Acceptors
H Donor LogD (pH = 5.5) -0.9773053 
LogD (pH = 7.4) -2.0938432  Log P 1.3631216 
Molar Refractivity 58.7323 cm3 Polarizability 23.483969 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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