[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate

C27H24F3N2O3PS — CID 155293988

IUPAC[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate
SMILESC[C@H](c1cccc2ccccc12)N1C=CN([C@H](C)c2cccc3ccccc23)P1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H24F3N2O3PS/c1-19(23-15-7-11-21-9-3-5-13-25(21)23)31-17-18-32(36(31)35-37(33,34)27(28,29)30)20(2)24-16-8-12-22-10-4-6-14-26(22)24/h3-20H,1-2H3/t19-,20-/m1/s1
InChIKeyUUCUJUBCWMORNQ-WOJBJXKFSA-N
MW544.54 g/mol
LogP8.00
Rot. Bonds6

About [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate

[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate (PubChem CID 155293988) has the molecular formula C27H24F3N2O3PS and a molecular weight of 544.54 g/mol. Its IUPAC name is [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate
PubChem CID155293988
Molecular FormulaC27H24F3N2O3PS
Molecular Weight544.54 g/mol
Exact Mass544.12
IUPAC Name[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate
SMILESC[C@H](c1cccc2ccccc12)N1C=CN([C@H](C)c2cccc3ccccc23)P1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C27H24F3N2O3PS/c1-19(23-15-7-11-21-9-3-5-13-25(21)23)31-17-18-32(36(31)35-37(33,34)27(28,29)30)20(2)24-16-8-12-22-10-4-6-14-26(22)24/h3-20H,1-2H3/t19-,20-/m1/s1
InChIKeyUUCUJUBCWMORNQ-WOJBJXKFSA-N
XLogP8.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

azane;1-naphthalen-1-ylethyl trifluoromethanesulfonate
CID 174992561
1-propan-2-ylnaphthalene;sulfuric acid
CID 70424781
1-(2-fluorophenyl)ethyl trifluoromethanesulfonate
CID 102621600
2-fluoro-3-naphthalen-1-ylbutanoic acid
CID 81357950
5-chloro-2-(1-naphthalen-1-ylethyl)-1,2-thiazol-3-one
CID 15987293
1-[1-(trifluoromethylsulfanyl)ethyl]naphthalene
CID 175278434
3-naphthalen-1-ylbutanoic acid
CID 43211329
2,3-dihydroxybutanedioic acid;(1R)-1-naphthalen-1-ylethanamine
CID 158376535
deuterium monohydride;(1R)-1-naphthalen-1-ylethanamine
CID 158157747
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxylic acid
CID 155289856

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate (CID 155293988) is [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate is C[C@H](c1cccc2ccccc12)N1C=CN([C@H](C)c2cccc3ccccc23)P1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate?
The InChIKey is UUCUJUBCWMORNQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H24F3N2O3PS/c1-19(23-15-7-11-21-9-3-5-13-25(21)23)31-17-18-32(36(31)35-37(33,34)27(28,29)30)20(2)24-16-8-12-22-10-4-6-14-26(22)24/h3-20H,1-2H3/t19-,20-/m1/s1.
What are the key properties of [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate?
[1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate has a molecular weight of 544.54 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[(1R)-1-naphthalen-1-ylethyl]-1,3,2-diazaphosphol-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 155293988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).