[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C24H14F3NO3S2 — CID 101384021

IUPAC[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2nccs2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H14F3NO3S2/c25-24(26,27)33(29,30)31-20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)23-28-13-14-32-23/h1-14H
InChIKeyQFUVKBPVAPVISC-UHFFFAOYSA-N
MW485.51 g/mol
LogP7.01
Rot. Bonds4

About [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 101384021) has the molecular formula C24H14F3NO3S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID101384021
Molecular FormulaC24H14F3NO3S2
Molecular Weight485.51 g/mol
Exact Mass485.04
IUPAC Name[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2nccs2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C24H14F3NO3S2/c25-24(26,27)33(29,30)31-20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)23-28-13-14-32-23/h1-14H
InChIKeyQFUVKBPVAPVISC-UHFFFAOYSA-N
XLogP7.01
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 101384021) is [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1-c1c(-c2nccs2)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is QFUVKBPVAPVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO3S2/c25-24(26,27)33(29,30)31-20-12-10-16-6-2-4-8-18(16)22(20)21-17-7-3-1-5-15(17)9-11-19(21)23-28-13-14-32-23/h1-14H.
What are the key properties of [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 485.51 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-thiazol-2-yl)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 101384021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).