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6345-67-1 molecular structure
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5-nitro-2-(phenylsulfanyl)benzoic acid

ChemBase ID: 231159
Molecular Formular: C13H9NO4S
Molecular Mass: 275.27986
Monoisotopic Mass: 275.02522877
SMILES and InChIs

SMILES:
c1(c(Sc2ccccc2)ccc([N+](=O)[O-])c1)C(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
InChI:
InChI=1S/C13H9NO4S/c15-13(16)11-8-9(14(17)18)6-7-12(11)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChIKey:
MBGUREXFPRWNKS-UHFFFAOYSA-N

Cite this record

CBID:231159 http://www.chembase.cn/molecule-231159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-nitro-2-(phenylsulfanyl)benzoic acid
IUPAC Traditional name
5-nitro-2-(phenylsulfanyl)benzoic acid
Synonyms
5-Nitro-2-phenylsulfanyl-benzoic acid
CAS Number
6345-67-1
MDL Number
MFCD02316034
PubChem SID
164287069
PubChem CID
238950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04775 external link Add to cart Please log in.
Data Source Data ID
PubChem 238950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9380898  H Acceptors
H Donor LogD (pH = 5.5) 1.2409072 
LogD (pH = 7.4) 0.27806717  Log P 3.7595625 
Molar Refractivity 73.323 cm3 Polarizability 27.181208 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)
3.534 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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