[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate

C17H10F4O3S — CID 54671775

IUPAC[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C17H10F4O3S/c18-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)16(15)24-25(22,23)17(19,20)21/h1-10H
InChIKeyWAVFRICZWSGERM-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.87
Rot. Bonds3

About [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate

[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 54671775) has the molecular formula C17H10F4O3S and a molecular weight of 370.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID54671775
Molecular FormulaC17H10F4O3S
Molecular Weight370.32 g/mol
Exact Mass370.03
IUPAC Name[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C17H10F4O3S/c18-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)16(15)24-25(22,23)17(19,20)21/h1-10H
InChIKeyWAVFRICZWSGERM-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 54671775) is [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(-c2ccc(F)cc2)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is WAVFRICZWSGERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4O3S/c18-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)16(15)24-25(22,23)17(19,20)21/h1-10H.
What are the key properties of [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate?
[2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 370.32 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54671775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).