7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

C12H6ClFO4S2 — CID 137369842

IUPAC7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C12H6ClFO4S2/c13-7-3-10-6(2-8(7)14)11-5(4-20(10,17)18)1-9(19-11)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyAZBBCPDGGOACIQ-UHFFFAOYSA-N
MW332.76 g/mol
LogP3.19
Rot. Bonds1

About 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (PubChem CID 137369842) has the molecular formula C12H6ClFO4S2 and a molecular weight of 332.76 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
PubChem CID137369842
Molecular FormulaC12H6ClFO4S2
Molecular Weight332.76 g/mol
Exact Mass331.94
IUPAC Name7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1S(=O)(=O)C2
InChIInChI=1S/C12H6ClFO4S2/c13-7-3-10-6(2-8(7)14)11-5(4-20(10,17)18)1-9(19-11)12(15)16/h1-3H,4H2,(H,15,16)
InChIKeyAZBBCPDGGOACIQ-UHFFFAOYSA-N
XLogP3.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The IUPAC name of 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid (CID 137369842) is 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid.
What is the SMILES notation for 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The canonical SMILES for 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1cc(F)c(Cl)cc1S(=O)(=O)C2.
What is the InChIKey of 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
The InChIKey is AZBBCPDGGOACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFO4S2/c13-7-3-10-6(2-8(7)14)11-5(4-20(10,17)18)1-9(19-11)12(15)16/h1-3H,4H2,(H,15,16).
What are the key properties of 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid?
7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid has a molecular weight of 332.76 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxylic acid is sourced from PubChem (CID 137369842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).