6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C13H8ClFO2S — CID 127026378

IUPAC6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1CC2
InChIInChI=1S/C13H8ClFO2S/c14-11-7-2-1-6-5-10(13(16)17)18-12(6)8(7)3-4-9(11)15/h3-5H,1-2H2,(H,16,17)
InChIKeySVWNLLPJDXRSSC-UHFFFAOYSA-N
MW282.72 g/mol
LogP4.00
Rot. Bonds1

About 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127026378) has the molecular formula C13H8ClFO2S and a molecular weight of 282.72 g/mol. Its IUPAC name is 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127026378
Molecular FormulaC13H8ClFO2S
Molecular Weight282.72 g/mol
Exact Mass281.99
IUPAC Name6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1CC2
InChIInChI=1S/C13H8ClFO2S/c14-11-7-2-1-6-5-10(13(16)17)18-12(6)8(7)3-4-9(11)15/h3-5H,1-2H2,(H,16,17)
InChIKeySVWNLLPJDXRSSC-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127026378) is 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1CC2.
What is the InChIKey of 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is SVWNLLPJDXRSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO2S/c14-11-7-2-1-6-5-10(13(16)17)18-12(6)8(7)3-4-9(11)15/h3-5H,1-2H2,(H,16,17).
What are the key properties of 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 282.72 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127026378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).