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1080-44-0 molecular structure
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2-(4-methylbenzenesulfonamido)acetic acid

ChemBase ID: 111350
Molecular Formular: C9H11NO4S
Molecular Mass: 229.25294
Monoisotopic Mass: 229.04087884
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)NCC(=O)O
Canonical SMILES:
OC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C9H11NO4S/c1-7-2-4-8(5-3-7)15(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey:
VDKFCCZUCXYILI-UHFFFAOYSA-N

Cite this record

CBID:111350 http://www.chembase.cn/molecule-111350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylbenzenesulfonamido)acetic acid
IUPAC Traditional name
4-methylbenzenesulfonamidoacetic acid
(4-methylbenzenesulfonamido)acetic acid
Synonyms
p-TOLUENESULFONYLGLYCINE
N-(p-Toluenesulfonyl)glycine
N-p-Tosylglycine
2-(4-Methylphenylsulfonamido)acetic acid
N-p-Tosylglycine
N-(p-Toluenesulfonyl)glycine
N-p-Tosylglycine
N-(对甲苯磺酰基)甘氨酸
N-对甲苯磺酰甘氨酸
N-(对甲苯磺酰基)甘氨酸
CAS Number
1080-44-0
MDL Number
MFCD00045898
PubChem SID
162096797
24865195
PubChem CID
70653

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0547774  H Acceptors
H Donor LogD (pH = 5.5) -1.6180505 
LogD (pH = 7.4) -2.6737375  Log P 0.79435736 
Molar Refractivity 54.2384 cm3 Polarizability 21.660175 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
146-149°C expand Show data source
147-149 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4SO2NHCH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218771 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 403458 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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