[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate

C27H30F4NO3PS — CID 11261429

IUPAC[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H30FNP.CHF3O3S/c1-21(2)28(22(3)4)26(27)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-22H,1-4H3;(H,5,6,7)/q+1;/p-1/b26-20+;
InChIKeyFEXQJZQMQLZDKJ-ZFUDNRMFSA-M
MW555.57 g/mol
LogP5.92
Rot. Bonds7

About [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate

[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate (PubChem CID 11261429) has the molecular formula C27H30F4NO3PS and a molecular weight of 555.57 g/mol. Its IUPAC name is [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
PubChem CID11261429
Molecular FormulaC27H30F4NO3PS
Molecular Weight555.57 g/mol
Exact Mass555.16
IUPAC Name[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
SMILESCC(C)N(/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C26H30FNP.CHF3O3S/c1-21(2)28(22(3)4)26(27)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-22H,1-4H3;(H,5,6,7)/q+1;/p-1/b26-20+;
InChIKeyFEXQJZQMQLZDKJ-ZFUDNRMFSA-M
XLogP5.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

triphenyl-[1-(trifluoromethylsulfonyl)-4H-pyridin-4-yl]phosphanium
CID 135032828
Bis(trifluoromethylsulfonyl)azanide;3-(dimethylamino)propyl-triphenylphosphanium
CID 157950055
Azane;3-(dimethylamino)propyl-triphenylphosphanium;bis(trifluoromethanesulfinate)
CID 159954691
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium
CID 11261430
[(Z)-2-fluoro-2-piperidin-1-ylethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11295642
CID 11318421
CID 11318421
Di(propan-2-yl)-(triphenylphosphaniumylmethylidene)azanium;bis(trifluoromethanesulfonate)
CID 11377371
[(Z)-2-(diethylamino)-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11432506
[2-[Di(propan-2-yl)amino]-2-oxoethyl]-triphenylphosphanium;trifluoromethanesulfonate
CID 11786199
[Di(propan-2-yl)amino]methyl-triphenylphosphanium;trifluoromethanesulfonate
CID 23231879

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate (CID 11261429) is [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate is CC(C)N(/C(F)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
The InChIKey is FEXQJZQMQLZDKJ-ZFUDNRMFSA-M. The full InChI is InChI=1S/C26H30FNP.CHF3O3S/c1-21(2)28(22(3)4)26(27)20-29(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;2-1(3,4)8(5,6)7/h5-22H,1-4H3;(H,5,6,7)/q+1;/p-1/b26-20+;.
What are the key properties of [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate?
[(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate has a molecular weight of 555.57 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[di(propan-2-yl)amino]-2-fluoroethenyl]-triphenylphosphanium;trifluoromethanesulfonate is sourced from PubChem (CID 11261429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).