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1545-75-1 molecular structure
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2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid

ChemBase ID: 228396
Molecular Formular: C14H8F3NO4S
Molecular Mass: 343.2778296
Monoisotopic Mass: 343.0126134
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(Sc2c(C(=O)O)cccc2)ccc(C(F)(F)F)c1
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1Sc1ccccc1C(=O)O)C(F)(F)F
InChI:
InChI=1S/C14H8F3NO4S/c15-14(16,17)8-5-6-12(10(7-8)18(21)22)23-11-4-2-1-3-9(11)13(19)20/h1-7H,(H,19,20)
InChIKey:
MXLQVAQMSZOUEX-UHFFFAOYSA-N

Cite this record

CBID:228396 http://www.chembase.cn/molecule-228396.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
IUPAC Traditional name
2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}benzoic acid
Synonyms
2-(2-Nitro-4-trifluoromethyl-phenylsulfanyl)-benzoic acid
CAS Number
1545-75-1
MDL Number
MFCD00142741
PubChem SID
164284306
PubChem CID
2225590

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00257 external link Add to cart Please log in.
Data Source Data ID
PubChem 2225590 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3063009  H Acceptors
H Donor LogD (pH = 5.5) 2.460537 
LogD (pH = 7.4) 1.2126521  Log P 4.6374106 
Molar Refractivity 79.2967 cm3 Polarizability 28.466246 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.311 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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