3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde

C18H10F6O4S — CID 123240717

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde
SMILESO=CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H10F6O4S/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15-14(8-25)29(27,28)13-4-2-1-3-12(13)16(15)26/h1-8,14-15H
InChIKeyLILKIZZRLBAYQS-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.05
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde

3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde (PubChem CID 123240717) has the molecular formula C18H10F6O4S and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde
PubChem CID123240717
Molecular FormulaC18H10F6O4S
Molecular Weight436.33 g/mol
Exact Mass436.02
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde
SMILESO=CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H10F6O4S/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15-14(8-25)29(27,28)13-4-2-1-3-12(13)16(15)26/h1-8,14-15H
InChIKeyLILKIZZRLBAYQS-UHFFFAOYSA-N
XLogP4.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde (CID 123240717) is 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde is O=CC1C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde?
The InChIKey is LILKIZZRLBAYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6O4S/c19-17(20,21)10-5-9(6-11(7-10)18(22,23)24)15-14(8-25)29(27,28)13-4-2-1-3-12(13)16(15)26/h1-8,14-15H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde?
3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde has a molecular weight of 436.33 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1,1,4-trioxo-2,3-dihydrothiochromene-2-carbaldehyde is sourced from PubChem (CID 123240717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).