[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

C35H26F3O6PS — CID 10372219

IUPAC[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(P(=O)(c2ccc(OC)cc2)c2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C35H26F3O6PS/c1-42-25-13-17-27(18-14-25)45(39,28-19-15-26(43-2)16-20-28)32-22-12-24-8-4-6-10-30(24)34(32)33-29-9-5-3-7-23(29)11-21-31(33)44-46(40,41)35(36,37)38/h3-22H,1-2H3
InChIKeyVIBVXSWAHAYLBM-UHFFFAOYSA-N
MW662.62 g/mol
LogP7.55
Rot. Bonds8

About [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10372219) has the molecular formula C35H26F3O6PS and a molecular weight of 662.62 g/mol. Its IUPAC name is [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10372219
Molecular FormulaC35H26F3O6PS
Molecular Weight662.62 g/mol
Exact Mass662.11
IUPAC Name[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(P(=O)(c2ccc(OC)cc2)c2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C35H26F3O6PS/c1-42-25-13-17-27(18-14-25)45(39,28-19-15-26(43-2)16-20-28)32-22-12-24-8-4-6-10-30(24)34(32)33-29-9-5-3-7-23(29)11-21-31(33)44-46(40,41)35(36,37)38/h3-22H,1-2H3
InChIKeyVIBVXSWAHAYLBM-UHFFFAOYSA-N
XLogP7.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.62
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 10372219) is [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is COc1ccc(P(=O)(c2ccc(OC)cc2)c2ccc3ccccc3c2-c2c(OS(=O)(=O)C(F)(F)F)ccc3ccccc23)cc1.
What is the InChIKey of [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is VIBVXSWAHAYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3O6PS/c1-42-25-13-17-27(18-14-25)45(39,28-19-15-26(43-2)16-20-28)32-22-12-24-8-4-6-10-30(24)34(32)33-29-9-5-3-7-23(29)11-21-31(33)44-46(40,41)35(36,37)38/h3-22H,1-2H3.
What are the key properties of [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 662.62 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-bis(4-methoxyphenyl)phosphorylnaphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10372219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).