(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate

C25H25F3O5S — CID 20754113

IUPAC(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C25H25F3O5S/c1-2-3-4-8-11-22(29)24-21-14-13-20(32-17-18-9-6-5-7-10-18)16-19(21)12-15-23(24)33-34(30,31)25(26,27)28/h5-7,9-10,12-16H,2-4,8,11,17H2,1H3
InChIKeyPUOATQAIZHITIC-UHFFFAOYSA-N
MW494.53 g/mol
LogP6.80
Rot. Bonds11

About (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate

(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 20754113) has the molecular formula C25H25F3O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID20754113
Molecular FormulaC25H25F3O5S
Molecular Weight494.53 g/mol
Exact Mass494.14
IUPAC Name(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCCCCCC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C25H25F3O5S/c1-2-3-4-8-11-22(29)24-21-14-13-20(32-17-18-9-6-5-7-10-18)16-19(21)12-15-23(24)33-34(30,31)25(26,27)28/h5-7,9-10,12-16H,2-4,8,11,17H2,1H3
InChIKeyPUOATQAIZHITIC-UHFFFAOYSA-N
XLogP6.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate (CID 20754113) is (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate is CCCCCCC(=O)c1c(OS(=O)(=O)C(F)(F)F)ccc2cc(OCc3ccccc3)ccc12.
What is the InChIKey of (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is PUOATQAIZHITIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O5S/c1-2-3-4-8-11-22(29)24-21-14-13-20(32-17-18-9-6-5-7-10-18)16-19(21)12-15-23(24)33-34(30,31)25(26,27)28/h5-7,9-10,12-16H,2-4,8,11,17H2,1H3.
What are the key properties of (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate?
(1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 494.53 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptanoyl-6-phenylmethoxynaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 20754113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).