[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate

C30H22F9O3PS — CID 173392925

IUPAC[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate
SMILESCP(OS(=O)(=O)C=Cc1ccccc1)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H22F9O3PS/c1-43(25-13-5-10-22(18-25)28(31,32)33,26-14-6-11-23(19-26)29(34,35)36,27-15-7-12-24(20-27)30(37,38)39)42-44(40,41)17-16-21-8-3-2-4-9-21/h2-20H,1H3
InChIKeyLZVMGPSDWNRUKT-UHFFFAOYSA-N
MW664.53 g/mol
LogP8.13
Rot. Bonds7

About [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate

[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate (PubChem CID 173392925) has the molecular formula C30H22F9O3PS and a molecular weight of 664.53 g/mol. Its IUPAC name is [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate.

Molecular Properties

Compound Name[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate
PubChem CID173392925
Molecular FormulaC30H22F9O3PS
Molecular Weight664.53 g/mol
Exact Mass664.09
IUPAC Name[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate
SMILESCP(OS(=O)(=O)C=Cc1ccccc1)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H22F9O3PS/c1-43(25-13-5-10-22(18-25)28(31,32)33,26-14-6-11-23(19-26)29(34,35)36,27-15-7-12-24(20-27)30(37,38)39)42-44(40,41)17-16-21-8-3-2-4-9-21/h2-20H,1H3
InChIKeyLZVMGPSDWNRUKT-UHFFFAOYSA-N
XLogP8.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.53
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[methyl-tris[4-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate
CID 173392918
4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]aniline
CID 141309127
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246
3-[3-(trifluoromethyl)phenyl]prop-2-enyl methanesulfonate
CID 91411558
(E)-2-phenyl-N-[4-(trifluoromethyl)phenyl]ethenesulfonamide
CID 26970285
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
1-[(E)-2-phenylethenyl]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 56950894
lanthanum;phosphanyl 2-phenylethenesulfonate
CID 175140449
(E)-1-phenyl-N-[3-(trifluoromethyl)phenoxy]methanimine
CID 11357564
(E)-N-phenoxy-1-[3-(trifluoromethyl)phenyl]methanimine
CID 11242540
carboxy 2-phenylethenesulfonate
CID 174718044

Frequently Asked Questions

What is the IUPAC name of [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate?
The IUPAC name of [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate (CID 173392925) is [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate.
What is the SMILES notation for [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate?
The canonical SMILES for [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate is CP(OS(=O)(=O)C=Cc1ccccc1)(c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate?
The InChIKey is LZVMGPSDWNRUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F9O3PS/c1-43(25-13-5-10-22(18-25)28(31,32)33,26-14-6-11-23(19-26)29(34,35)36,27-15-7-12-24(20-27)30(37,38)39)42-44(40,41)17-16-21-8-3-2-4-9-21/h2-20H,1H3.
What are the key properties of [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate?
[methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate has a molecular weight of 664.53 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-tris[3-(trifluoromethyl)phenyl]-λ5-phosphanyl] 2-phenylethenesulfonate is sourced from PubChem (CID 173392925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).