3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium

C23H31F2NO3PS+ — CID 90227450

IUPAC3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCC(C)(CCCCSc1ccc(CNCCCO[P+](=O)O)cc1F)c1ccc(F)cc1
InChIInChI=1S/C23H30F2NO3PS/c1-23(2,19-7-9-20(24)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)25)17-26-13-5-14-29-30(27)28/h6-11,16,26H,3-5,12-15,17H2,1-2H3/p+1
InChIKeyHCBHDMSPQLLKDU-UHFFFAOYSA-O
MW470.54 g/mol
LogP6.35
Rot. Bonds14

About 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium

3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (PubChem CID 90227450) has the molecular formula C23H31F2NO3PS+ and a molecular weight of 470.54 g/mol. Its IUPAC name is 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
PubChem CID90227450
Molecular FormulaC23H31F2NO3PS+
Molecular Weight470.54 g/mol
Exact Mass470.17
IUPAC Name3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
SMILESCC(C)(CCCCSc1ccc(CNCCCO[P+](=O)O)cc1F)c1ccc(F)cc1
InChIInChI=1S/C23H30F2NO3PS/c1-23(2,19-7-9-20(24)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)25)17-26-13-5-14-29-30(27)28/h6-11,16,26H,3-5,12-15,17H2,1-2H3/p+1
InChIKeyHCBHDMSPQLLKDU-UHFFFAOYSA-O
XLogP6.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906
3-[[3-chloro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propylphosphonic acid
CID 90218445
3-[[4-[5-(4-chlorophenyl)pentylsulfanyl]-3-(trifluoromethyl)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227462
3-[[4-[4-[3-(2-fluorophenyl)oxetan-3-yl]butylsulfanyl]-3-(trifluoromethoxy)phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227496
3-[[4-[5-(4-fluorophenyl)pentylamino]-3-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399620
bis[3-[[4-fluoro-5-[5-(2-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propoxy]-oxophosphanium
CID 90218583
3-[[4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227945
3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227913
3-[[4-fluoro-5-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]-2-pyridinyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227500
3-[[3-chloro-4-[5-(4-fluorophenyl)pentylamino]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90401215
3-[[5-fluoro-4-[6-(4-fluorophenyl)hexyl]-2-methylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90399576
3-[[2,5-difluoro-4-[4-(3-phenyloxetan-3-yl)butylsulfanyl]phenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227899

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium (CID 90227450) is 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is CC(C)(CCCCSc1ccc(CNCCCO[P+](=O)O)cc1F)c1ccc(F)cc1.
What is the InChIKey of 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
The InChIKey is HCBHDMSPQLLKDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30F2NO3PS/c1-23(2,19-7-9-20(24)10-8-19)12-3-4-15-31-22-11-6-18(16-21(22)25)17-26-13-5-14-29-30(27)28/h6-11,16,26H,3-5,12-15,17H2,1-2H3/p+1.
What are the key properties of 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium?
3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium has a molecular weight of 470.54 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-4-[5-(4-fluorophenyl)-5-methylhexyl]sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 90227450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).