7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid

C12H5F3O3S — CID 125495631

IUPAC7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1c(cc(F)c(F)c1F)OC2
InChIInChI=1S/C12H5F3O3S/c13-5-2-6-8(10(15)9(5)14)11-4(3-18-6)1-7(19-11)12(16)17/h1-2H,3H2,(H,16,17)
InChIKeyZYZFDZDYYPYFTI-UHFFFAOYSA-N
MW286.23 g/mol
LogP3.42
Rot. Bonds1

About 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid

7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid (PubChem CID 125495631) has the molecular formula C12H5F3O3S and a molecular weight of 286.23 g/mol. Its IUPAC name is 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid.

Molecular Properties

Compound Name7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
PubChem CID125495631
Molecular FormulaC12H5F3O3S
Molecular Weight286.23 g/mol
Exact Mass285.99
IUPAC Name7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid
SMILESO=C(O)c1cc2c(s1)-c1c(cc(F)c(F)c1F)OC2
InChIInChI=1S/C12H5F3O3S/c13-5-2-6-8(10(15)9(5)14)11-4(3-18-6)1-7(19-11)12(16)17/h1-2H,3H2,(H,16,17)
InChIKeyZYZFDZDYYPYFTI-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The IUPAC name of 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid (CID 125495631) is 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid.
What is the SMILES notation for 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The canonical SMILES for 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid is O=C(O)c1cc2c(s1)-c1c(cc(F)c(F)c1F)OC2.
What is the InChIKey of 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
The InChIKey is ZYZFDZDYYPYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3O3S/c13-5-2-6-8(10(15)9(5)14)11-4(3-18-6)1-7(19-11)12(16)17/h1-2H,3H2,(H,16,17).
What are the key properties of 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid?
7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid has a molecular weight of 286.23 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9-trifluoro-4H-thieno[3,2-c]chromene-2-carboxylic acid is sourced from PubChem (CID 125495631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).