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2644-99-7 molecular structure
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2-(N-methyl4-methylbenzenesulfonamido)acetic acid

ChemBase ID: 228755
Molecular Formular: C10H13NO4S
Molecular Mass: 243.27952
Monoisotopic Mass: 243.0565289
SMILES and InChIs

SMILES:
S(=O)(=O)(N(CC(=O)O)C)c1ccc(cc1)C
Canonical SMILES:
CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
InChI:
InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)16(14,15)11(2)7-10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey:
XRAFYUFZCCCVEY-UHFFFAOYSA-N

Cite this record

CBID:228755 http://www.chembase.cn/molecule-228755.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(N-methyl4-methylbenzenesulfonamido)acetic acid
IUPAC Traditional name
(N-methyl4-methylbenzenesulfonamido)acetic acid
Synonyms
[Methyl-(toluene-4-sulfonyl)-amino]-acetic acid
CAS Number
2644-99-7
MDL Number
MFCD00449362
PubChem SID
164284665
PubChem CID
802555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00674 external link Add to cart Please log in.
Data Source Data ID
PubChem 802555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1726544  H Acceptors
H Donor LogD (pH = 5.5) -1.2849045 
LogD (pH = 7.4) -2.4320965  Log P 1.0180334 
Molar Refractivity 59.1351 cm3 Polarizability 23.483839 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
219 - 221°C expand Show data source
Hydrophobicity(logP)
1.746 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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