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

C13H9FO2S — CID 137369609

IUPAC7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)cc1CC2
InChIInChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16)
InChIKeyJJZNTNSOGADPIT-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.35
Rot. Bonds1

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

7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (PubChem CID 137369609) has the molecular formula C13H9FO2S and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
PubChem CID137369609
Molecular FormulaC13H9FO2S
Molecular Weight248.28 g/mol
Exact Mass248.03
IUPAC Name7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1ccc(F)cc1CC2
InChIInChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16)
InChIKeyJJZNTNSOGADPIT-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
4H,5H-naphtho(1,2-b)thiophene-2-carboxylic acid
CID 695450
Dibenzothiophene-4-carboxylic acid
CID 29886
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
Indralin
CID 6366726
4-(Thiophen-2-yl)benzoic acid
CID 736498
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
3-[2-(trans-4-Methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
CID 46829306

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The IUPAC name of 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid (CID 137369609) is 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The canonical SMILES for 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1ccc(F)cc1CC2.
What is the InChIKey of 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
The InChIKey is JJZNTNSOGADPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO2S/c14-9-3-4-10-7(5-9)1-2-8-6-11(13(15)16)17-12(8)10/h3-6H,1-2H2,(H,15,16).
What are the key properties of 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid?
7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid is sourced from PubChem (CID 137369609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).