bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium

C48H56F8N2O5PS2+ — CID 90218414

IUPACbis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C48H56F8N2O5PS2/c49-41-13-3-1-11-37(41)45(31-60-32-45)19-5-7-25-65-43-17-15-35(27-39(43)47(51,52)53)29-57-21-9-23-62-64(59)63-24-10-22-58-30-36-16-18-44(40(28-36)48(54,55)56)66-26-8-6-20-46(33-61-34-46)38-12-2-4-14-42(38)50/h1-4,11-18,27-28,57-58H,5-10,19-26,29-34H2/q+1
InChIKeyWSJSKJGMBHMTAO-UHFFFAOYSA-N
MW988.08 g/mol
LogP12.81
Rot. Bonds28

About bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium

bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90218414) has the molecular formula C48H56F8N2O5PS2+ and a molecular weight of 988.08 g/mol. Its IUPAC name is bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
PubChem CID90218414
Molecular FormulaC48H56F8N2O5PS2+
Molecular Weight988.08 g/mol
Exact Mass987.32
IUPAC Namebis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1
InChIInChI=1S/C48H56F8N2O5PS2/c49-41-13-3-1-11-37(41)45(31-60-32-45)19-5-7-25-65-43-17-15-35(27-39(43)47(51,52)53)29-57-21-9-23-62-64(59)63-24-10-22-58-30-36-16-18-44(40(28-36)48(54,55)56)66-26-8-6-20-46(33-61-34-46)38-12-2-4-14-42(38)50/h1-4,11-18,27-28,57-58H,5-10,19-26,29-34H2/q+1
InChIKeyWSJSKJGMBHMTAO-UHFFFAOYSA-N
XLogP12.81
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.08
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium (CID 90218414) is bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium is O=[P+](OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1)OCCCNCc1ccc(SCCCCC2(c3ccccc3F)COC2)c(C(F)(F)F)c1.
What is the InChIKey of bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is WSJSKJGMBHMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F8N2O5PS2/c49-41-13-3-1-11-37(41)45(31-60-32-45)19-5-7-25-65-43-17-15-35(27-39(43)47(51,52)53)29-57-21-9-23-62-64(59)63-24-10-22-58-30-36-16-18-44(40(28-36)48(54,55)56)66-26-8-6-20-46(33-61-34-46)38-12-2-4-14-42(38)50/h1-4,11-18,27-28,57-58H,5-10,19-26,29-34H2/q+1.
What are the key properties of bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium?
bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 988.08 g/mol, XLogP of 12.81, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90218414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).