bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium

C36H34Cl2F6O9P+ — CID 88670990

IUPACbis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium
SMILESCC(C)(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(O)CO[P+](=O)OCC(O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C36H34Cl2F6O9P/c1-33(2,52-25-11-7-23(8-12-25)50-29-15-5-21(17-27(29)37)35(39,40)41)31(45)19-48-54(47)49-20-32(46)34(3,4)53-26-13-9-24(10-14-26)51-30-16-6-22(18-28(30)38)36(42,43)44/h5-18,31-32,45-46H,19-20H2,1-4H3/q+1
InChIKeyIYDGZYXYHBRTAJ-UHFFFAOYSA-N
MW826.53 g/mol
LogP11.04
Rot. Bonds16

About bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium

bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium (PubChem CID 88670990) has the molecular formula C36H34Cl2F6O9P+ and a molecular weight of 826.53 g/mol. Its IUPAC name is bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium
PubChem CID88670990
Molecular FormulaC36H34Cl2F6O9P+
Molecular Weight826.53 g/mol
Exact Mass825.12
IUPAC Namebis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium
SMILESCC(C)(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(O)CO[P+](=O)OCC(O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C36H34Cl2F6O9P/c1-33(2,52-25-11-7-23(8-12-25)50-29-15-5-21(17-27(29)37)35(39,40)41)31(45)19-48-54(47)49-20-32(46)34(3,4)53-26-13-9-24(10-14-26)51-30-16-6-22(18-28(30)38)36(42,43)44/h5-18,31-32,45-46H,19-20H2,1-4H3/q+1
InChIKeyIYDGZYXYHBRTAJ-UHFFFAOYSA-N
XLogP11.04
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.53
LogP ≤ 511.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 58104277
CID 89104061
CID 89104061
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
2-chloro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene;N-methylthiohydroxylamine
CID 86740268

Frequently Asked Questions

What is the IUPAC name of bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium?
The IUPAC name of bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium (CID 88670990) is bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium?
The canonical SMILES for bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium is CC(C)(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(O)CO[P+](=O)OCC(O)C(C)(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium?
The InChIKey is IYDGZYXYHBRTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2F6O9P/c1-33(2,52-25-11-7-23(8-12-25)50-29-15-5-21(17-27(29)37)35(39,40)41)31(45)19-48-54(47)49-20-32(46)34(3,4)53-26-13-9-24(10-14-26)51-30-16-6-22(18-28(30)38)36(42,43)44/h5-18,31-32,45-46H,19-20H2,1-4H3/q+1.
What are the key properties of bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium?
bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium has a molecular weight of 826.53 g/mol, XLogP of 11.04, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-hydroxy-3-methylbutoxy]-oxophosphanium is sourced from PubChem (CID 88670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).