6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

C13H8ClFO2S — CID 127026072

IUPAC6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2
InChIInChI=1S/C13H8ClFO2S/c14-10-5-7(15)4-9-8(10)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17)
InChIKeyCTLWFVLVEGLKGF-UHFFFAOYSA-N
MW282.72 g/mol
LogP4.00
Rot. Bonds1

About 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid

6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 127026072) has the molecular formula C13H8ClFO2S and a molecular weight of 282.72 g/mol. Its IUPAC name is 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID127026072
Molecular FormulaC13H8ClFO2S
Molecular Weight282.72 g/mol
Exact Mass281.99
IUPAC Name6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2
InChIInChI=1S/C13H8ClFO2S/c14-10-5-7(15)4-9-8(10)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17)
InChIKeyCTLWFVLVEGLKGF-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

Analyze 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559
6,7-Difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 71059328
6-Chloro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127025770
6-Fluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127028001
US12427135, Code RU-NT-059
CID 137369609
6-Chloro-7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026378
6,8-Dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127027998
6,7-Dichloro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127027999
6,9-Difluoro-8-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127029272
4-Chloro-2-(2-thienylethyl)benzoic acid
CID 3622909
5-(2-Chlorophenyl)thiophene-2-carboxylic acid
CID 16060158

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 127026072) is 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2.
What is the InChIKey of 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is CTLWFVLVEGLKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO2S/c14-10-5-7(15)4-9-8(10)2-1-6-3-11(13(16)17)18-12(6)9/h3-5H,1-2H2,(H,16,17).
What are the key properties of 6-chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6-chloro-8-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-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 127026072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).