4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid

C13H10F2O4S — CID 154980988

IUPAC4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
SMILESO=C(O)CCC(F)(F)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C13H10F2O4S/c14-13(15,2-1-12(16)17)11-4-7-3-8-9(19-6-18-8)5-10(7)20-11/h3-5H,1-2,6H2,(H,16,17)
InChIKeyQHZGYOLMLYCLEM-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.59
Rot. Bonds4

About 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid

4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid (PubChem CID 154980988) has the molecular formula C13H10F2O4S and a molecular weight of 300.28 g/mol. Its IUPAC name is 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
PubChem CID154980988
Molecular FormulaC13H10F2O4S
Molecular Weight300.28 g/mol
Exact Mass300.03
IUPAC Name4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid
SMILESO=C(O)CCC(F)(F)c1cc2cc3c(cc2s1)OCO3
InChIInChI=1S/C13H10F2O4S/c14-13(15,2-1-12(16)17)11-4-7-3-8-9(19-6-18-8)5-10(7)20-11/h3-5H,1-2,6H2,(H,16,17)
InChIKeyQHZGYOLMLYCLEM-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid?
The IUPAC name of 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid (CID 154980988) is 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid.
What is the SMILES notation for 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid?
The canonical SMILES for 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid is O=C(O)CCC(F)(F)c1cc2cc3c(cc2s1)OCO3.
What is the InChIKey of 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid?
The InChIKey is QHZGYOLMLYCLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4S/c14-13(15,2-1-12(16)17)11-4-7-3-8-9(19-6-18-8)5-10(7)20-11/h3-5H,1-2,6H2,(H,16,17).
What are the key properties of 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid?
4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid has a molecular weight of 300.28 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-thieno[2,3-f][1,3]benzodioxol-6-ylbutanoic acid is sourced from PubChem (CID 154980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).