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

C13H8F2O2S — CID 71059328

IUPAC6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)c(F)c1CC2
InChIInChI=1S/C13H8F2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17)
InChIKeyXKZPOWJSECOGIV-UHFFFAOYSA-N
MW266.27 g/mol
LogP3.49
Rot. Bonds1

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

6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 71059328) has the molecular formula C13H8F2O2S and a molecular weight of 266.27 g/mol. Its IUPAC name is 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID71059328
Molecular FormulaC13H8F2O2S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)c(F)c1CC2
InChIInChI=1S/C13H8F2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17)
InChIKeyXKZPOWJSECOGIV-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Indralin
CID 6366726
Dibenzothiophene-4-carboxylic acid
CID 29886
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
8-fluoro-4H-thieno(3,2-c)thiochromene-2-carboxylic acid
CID 4995911
4,5,6,7-Tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2063443
5-(1,1'-Biphenyl-4-yl)thiophene-2-carboxylic acid
CID 7130760
6-Chloro-8-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
CID 127026072
Ethyl 4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylate
CID 695057
5,5-dimethyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid
CID 29016559

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 71059328) is 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1ccc(F)c(F)c1CC2.
What is the InChIKey of 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is XKZPOWJSECOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O2S/c14-9-4-3-8-7(11(9)15)2-1-6-5-10(13(16)17)18-12(6)8/h3-5H,1-2H2,(H,16,17).
What are the key properties of 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 71059328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).