bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane

C23H36F5O2PS2 — CID 102462092

IUPACbis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCCCC(CC)COP(=S)(OCC(CC)CCCC)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H36F5O2PS2/c1-5-9-11-16(7-3)13-29-31(32,30-14-17(8-4)12-10-6-2)33-15-18-19(24)21(26)23(28)22(27)20(18)25/h16-17H,5-15H2,1-4H3
InChIKeyCJMYYHZVEZGFOU-UHFFFAOYSA-N
MW534.64 g/mol
LogP9.31
Rot. Bonds17

About bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane

bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane (PubChem CID 102462092) has the molecular formula C23H36F5O2PS2 and a molecular weight of 534.64 g/mol. Its IUPAC name is bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
PubChem CID102462092
Molecular FormulaC23H36F5O2PS2
Molecular Weight534.64 g/mol
Exact Mass534.18
IUPAC Namebis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
SMILESCCCCC(CC)COP(=S)(OCC(CC)CCCC)SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H36F5O2PS2/c1-5-9-11-16(7-3)13-29-31(32,30-14-17(8-4)12-10-6-2)33-15-18-19(24)21(26)23(28)22(27)20(18)25/h16-17H,5-15H2,1-4H3
InChIKeyCJMYYHZVEZGFOU-UHFFFAOYSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylbutoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
CID 102462109
bis[bis(2-ethylhexoxy)phosphinothioylsulfanyl]stibanylsulfanyl-bis(2-ethylhexoxy)-sulfanylidene-λ5-phosphane
CID 164511717
CID 54607094
CID 54607094
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
hexakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
CID 22134484
tetrakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-lambda5-phosphane);molybdenum(4+)
CID 14251929
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
hexakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
CID 173290359
3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
CID 122658889
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane (CID 102462092) is bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane is CCCCC(CC)COP(=S)(OCC(CC)CCCC)SCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
The InChIKey is CJMYYHZVEZGFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F5O2PS2/c1-5-9-11-16(7-3)13-29-31(32,30-14-17(8-4)12-10-6-2)33-15-18-19(24)21(26)23(28)22(27)20(18)25/h16-17H,5-15H2,1-4H3.
What are the key properties of bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane?
bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane has a molecular weight of 534.64 g/mol, XLogP of 9.31, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 102462092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).