[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

C33H34F3O4PS — CID 23421214

IUPAC[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=P(c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H34F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h7-12,17-22,25-26H,1-6,13-16H2
InChIKeyJGCWNDCPCRGCNV-UHFFFAOYSA-N
MW614.67 g/mol
LogP9.54
Rot. Bonds6

About [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate

[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 23421214) has the molecular formula C33H34F3O4PS and a molecular weight of 614.67 g/mol. Its IUPAC name is [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID23421214
Molecular FormulaC33H34F3O4PS
Molecular Weight614.67 g/mol
Exact Mass614.19
IUPAC Name[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=P(c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C33H34F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h7-12,17-22,25-26H,1-6,13-16H2
InChIKeyJGCWNDCPCRGCNV-UHFFFAOYSA-N
XLogP9.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate (CID 23421214) is [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is O=P(c1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12)(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JGCWNDCPCRGCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3O4PS/c34-33(35,36)42(38,39)40-29-21-19-23-11-7-9-17-27(23)31(29)32-28-18-10-8-12-24(28)20-22-30(32)41(37,25-13-3-1-4-14-25)26-15-5-2-6-16-26/h7-12,17-22,25-26H,1-6,13-16H2.
What are the key properties of [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate?
[1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 614.67 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-dicyclohexylphosphorylnaphthalen-1-yl)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23421214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).