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50451-84-8 molecular structure
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5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid

ChemBase ID: 101715
Molecular Formular: C10H7ClO2S
Molecular Mass: 226.67938
Monoisotopic Mass: 225.98552814
SMILES and InChIs

SMILES:
c1(sc2c(c1C)cc(cc2)Cl)C(=O)O
Canonical SMILES:
Clc1ccc2c(c1)c(C)c(s2)C(=O)O
InChI:
InChI=1S/C10H7ClO2S/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKey:
KEYCXZNZFABITO-UHFFFAOYSA-N

Cite this record

CBID:101715 http://www.chembase.cn/molecule-101715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
IUPAC Traditional name
5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
Synonyms
5-chloro-3-methyl-1-benzothiophene-2-carboxylic acid
CAS Number
50451-84-8
MDL Number
MFCD03407361
PubChem SID
162087140
PubChem CID
2794614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1547377  H Acceptors
H Donor LogD (pH = 5.5) 1.4370658 
LogD (pH = 7.4) 0.3036887  Log P 3.756759 
Molar Refractivity 56.2844 cm3 Polarizability 22.48363 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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