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251097-65-1 molecular structure
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4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid

ChemBase ID: 39648
Molecular Formular: C13H16F3NO4S
Molecular Mass: 339.3306496
Monoisotopic Mass: 339.07521366
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1cc(ccc1)C(F)(F)F
Canonical SMILES:
CC(CC(C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)
InChIKey:
PGVOZRMIHHGLDI-UHFFFAOYSA-N

Cite this record

CBID:39648 http://www.chembase.cn/molecule-39648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
IUPAC Traditional name
4-methyl-2-[3-(trifluoromethyl)benzenesulfonamido]pentanoic acid
Synonyms
4-Methyl-2-({[3-(trifluoromethyl)phenyl]-sulfonyl}amino)pentanoic acid
4-methyl-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)pentanoic acid
4-Methyl-2-[3-(trifluoromethyl)benzenesulphonylamino]pentanoic acid 97%
CAS Number
251097-65-1
MDL Number
MFCD00173033
PubChem SID
161002955
PubChem CID
2775543

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2775543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3971992  H Acceptors
H Donor LogD (pH = 5.5) 0.89139444 
LogD (pH = 7.4) -0.42295635  Log P 2.981659 
Molar Refractivity 73.3384 cm3 Polarizability 28.515388 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
140 - 142 °C expand Show data source
140-142°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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