3-chloro-4-fluoro-7-methoxy-1-benzothiophene

C9H6ClFOS — CID 22171173

IUPAC3-chloro-4-fluoro-7-methoxy-1-benzothiophene
SMILESCOc1ccc(F)c2c(Cl)csc12
InChIInChI=1S/C9H6ClFOS/c1-12-7-3-2-6(11)8-5(10)4-13-9(7)8/h2-4H,1H3
InChIKeyXLQPSOBHTRYVDS-UHFFFAOYSA-N
MW216.66 g/mol
LogP3.70
Rot. Bonds1

About 3-chloro-4-fluoro-7-methoxy-1-benzothiophene

3-chloro-4-fluoro-7-methoxy-1-benzothiophene (PubChem CID 22171173) has the molecular formula C9H6ClFOS and a molecular weight of 216.66 g/mol. Its IUPAC name is 3-chloro-4-fluoro-7-methoxy-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-4-fluoro-7-methoxy-1-benzothiophene
PubChem CID22171173
Molecular FormulaC9H6ClFOS
Molecular Weight216.66 g/mol
Exact Mass215.98
IUPAC Name3-chloro-4-fluoro-7-methoxy-1-benzothiophene
SMILESCOc1ccc(F)c2c(Cl)csc12
InChIInChI=1S/C9H6ClFOS/c1-12-7-3-2-6(11)8-5(10)4-13-9(7)8/h2-4H,1H3
InChIKeyXLQPSOBHTRYVDS-UHFFFAOYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-7-methoxy-1-benzothiophene?
The IUPAC name of 3-chloro-4-fluoro-7-methoxy-1-benzothiophene (CID 22171173) is 3-chloro-4-fluoro-7-methoxy-1-benzothiophene.
What is the SMILES notation for 3-chloro-4-fluoro-7-methoxy-1-benzothiophene?
The canonical SMILES for 3-chloro-4-fluoro-7-methoxy-1-benzothiophene is COc1ccc(F)c2c(Cl)csc12.
What is the InChIKey of 3-chloro-4-fluoro-7-methoxy-1-benzothiophene?
The InChIKey is XLQPSOBHTRYVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFOS/c1-12-7-3-2-6(11)8-5(10)4-13-9(7)8/h2-4H,1H3.
What are the key properties of 3-chloro-4-fluoro-7-methoxy-1-benzothiophene?
3-chloro-4-fluoro-7-methoxy-1-benzothiophene has a molecular weight of 216.66 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-7-methoxy-1-benzothiophene is sourced from PubChem (CID 22171173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).