[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate

C24H19F3O4S — CID 175260589

IUPAC[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccco1)C1CCc2ccc3c(ccc4ccccc43)c2C1)C(F)(F)F
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)32(28,29)31-23(22-6-3-13-30-22)17-8-7-16-10-11-19-18-5-2-1-4-15(18)9-12-20(19)21(16)14-17/h1-6,9-13,17,23H,7-8,14H2
InChIKeyLGFBWQFBBWSALG-UHFFFAOYSA-N
MW460.47 g/mol
LogP6.30
Rot. Bonds4

About [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate

[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate (PubChem CID 175260589) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate
PubChem CID175260589
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC(c1ccco1)C1CCc2ccc3c(ccc4ccccc43)c2C1)C(F)(F)F
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)32(28,29)31-23(22-6-3-13-30-22)17-8-7-16-10-11-19-18-5-2-1-4-15(18)9-12-20(19)21(16)14-17/h1-6,9-13,17,23H,7-8,14H2
InChIKeyLGFBWQFBBWSALG-UHFFFAOYSA-N
XLogP6.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate?
The IUPAC name of [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate (CID 175260589) is [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate?
The canonical SMILES for [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate is O=S(=O)(OC(c1ccco1)C1CCc2ccc3c(ccc4ccccc43)c2C1)C(F)(F)F.
What is the InChIKey of [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate?
The InChIKey is LGFBWQFBBWSALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S/c25-24(26,27)32(28,29)31-23(22-6-3-13-30-22)17-8-7-16-10-11-19-18-5-2-1-4-15(18)9-12-20(19)21(16)14-17/h1-6,9-13,17,23H,7-8,14H2.
What are the key properties of [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate?
[furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate has a molecular weight of 460.47 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [furan-2-yl(1,2,3,4-tetrahydrochrysen-3-yl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175260589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).