[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

C12H9Cl2F3O4S — CID 154711876

IUPAC[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccc(Cl)cc2Cl)OCC1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3O4S/c13-7-1-2-9(10(14)5-7)11-6-8(3-4-20-11)21-22(18,19)12(15,16)17/h1-2,5-6,11H,3-4H2
InChIKeySGNCECUKROCPJV-UHFFFAOYSA-N
MW377.17 g/mol
LogP4.20
Rot. Bonds3

About [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (PubChem CID 154711876) has the molecular formula C12H9Cl2F3O4S and a molecular weight of 377.17 g/mol. Its IUPAC name is [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
PubChem CID154711876
Molecular FormulaC12H9Cl2F3O4S
Molecular Weight377.17 g/mol
Exact Mass375.96
IUPAC Name[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccc(Cl)cc2Cl)OCC1)C(F)(F)F
InChIInChI=1S/C12H9Cl2F3O4S/c13-7-1-2-9(10(14)5-7)11-6-8(3-4-20-11)21-22(18,19)12(15,16)17/h1-2,5-6,11H,3-4H2
InChIKeySGNCECUKROCPJV-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (CID 154711876) is [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CC(c2ccc(Cl)cc2Cl)OCC1)C(F)(F)F.
What is the InChIKey of [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The InChIKey is SGNCECUKROCPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3O4S/c13-7-1-2-9(10(14)5-7)11-6-8(3-4-20-11)21-22(18,19)12(15,16)17/h1-2,5-6,11H,3-4H2.
What are the key properties of [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
[6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate has a molecular weight of 377.17 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154711876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).