2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid

C21H14F2O3S2 — CID 21041598

IUPAC2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESO=C(/C=C/c1ccc(-c2cccs2)cc1)c1ccc(SC(F)(F)C(=O)O)cc1
InChIInChI=1S/C21H14F2O3S2/c22-21(23,20(25)26)28-17-10-8-15(9-11-17)18(24)12-5-14-3-6-16(7-4-14)19-2-1-13-27-19/h1-13H,(H,25,26)/b12-5+
InChIKeyVNHCPPKRQMFBNW-LFYBBSHMSA-N
MW416.47 g/mol
LogP6.08
Rot. Bonds7

About 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid

2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid (PubChem CID 21041598) has the molecular formula C21H14F2O3S2 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
PubChem CID21041598
Molecular FormulaC21H14F2O3S2
Molecular Weight416.47 g/mol
Exact Mass416.04
IUPAC Name2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESO=C(/C=C/c1ccc(-c2cccs2)cc1)c1ccc(SC(F)(F)C(=O)O)cc1
InChIInChI=1S/C21H14F2O3S2/c22-21(23,20(25)26)28-17-10-8-15(9-11-17)18(24)12-5-14-3-6-16(7-4-14)19-2-1-13-27-19/h1-13H,(H,25,26)/b12-5+
InChIKeyVNHCPPKRQMFBNW-LFYBBSHMSA-N
XLogP6.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid (CID 21041598) is 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid is O=C(/C=C/c1ccc(-c2cccs2)cc1)c1ccc(SC(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The InChIKey is VNHCPPKRQMFBNW-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H14F2O3S2/c22-21(23,20(25)26)28-17-10-8-15(9-11-17)18(24)12-5-14-3-6-16(7-4-14)19-2-1-13-27-19/h1-13H,(H,25,26)/b12-5+.
What are the key properties of 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid has a molecular weight of 416.47 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-[(E)-3-(4-thiophen-2-ylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 21041598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).