[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium

C19H16FO3S+ — CID 174401900

IUPAC[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
SMILESCC1(C)OC(c2ccc(C[S+]=O)c(F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16FO3S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(23-19)13-8-9-14(11-24-22)15(20)10-13/h3-10H,11H2,1-2H3/q+1
InChIKeyOTWYZUVFAWJNLB-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.00
Rot. Bonds4

About [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium

[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium (PubChem CID 174401900) has the molecular formula C19H16FO3S+ and a molecular weight of 343.40 g/mol. Its IUPAC name is [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium.

Molecular Properties

Compound Name[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
PubChem CID174401900
Molecular FormulaC19H16FO3S+
Molecular Weight343.40 g/mol
Exact Mass343.08
IUPAC Name[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
SMILESCC1(C)OC(c2ccc(C[S+]=O)c(F)c2)=C(c2ccccc2)C1=O
InChIInChI=1S/C19H16FO3S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(23-19)13-8-9-14(11-24-22)15(20)10-13/h3-10H,11H2,1-2H3/q+1
InChIKeyOTWYZUVFAWJNLB-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium?
The IUPAC name of [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium (CID 174401900) is [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium.
What is the SMILES notation for [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium?
The canonical SMILES for [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium is CC1(C)OC(c2ccc(C[S+]=O)c(F)c2)=C(c2ccccc2)C1=O.
What is the InChIKey of [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium?
The InChIKey is OTWYZUVFAWJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FO3S/c1-19(2)18(21)16(12-6-4-3-5-7-12)17(23-19)13-8-9-14(11-24-22)15(20)10-13/h3-10H,11H2,1-2H3/q+1.
What are the key properties of [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium?
[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium has a molecular weight of 343.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium is sourced from PubChem (CID 174401900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).