[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium

C32H25FNO3S+ — CID 169051204

IUPAC[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccc(C#N)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C32H25FNO3S/c1-32(2,20-19-24-13-15-25(22-34)16-14-24)37-31(35)23-36-30-18-17-28(21-29(30)33)38(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,21H,23H2,1-2H3/q+1
InChIKeyVQDYPZZVPQIIEF-UHFFFAOYSA-N
MW522.62 g/mol
LogP6.55
Rot. Bonds7

About [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium

[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (PubChem CID 169051204) has the molecular formula C32H25FNO3S+ and a molecular weight of 522.62 g/mol. Its IUPAC name is [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
PubChem CID169051204
Molecular FormulaC32H25FNO3S+
Molecular Weight522.62 g/mol
Exact Mass522.15
IUPAC Name[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
SMILESCC(C)(C#Cc1ccc(C#N)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F
InChIInChI=1S/C32H25FNO3S/c1-32(2,20-19-24-13-15-25(22-34)16-14-24)37-31(35)23-36-30-18-17-28(21-29(30)33)38(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,21H,23H2,1-2H3/q+1
InChIKeyVQDYPZZVPQIIEF-UHFFFAOYSA-N
XLogP6.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-[2-(2-methylbut-3-yn-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050879
[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153
[4-[2-(1-ethynylcyclopropyl)oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169050571
bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
CID 169051560
[3-(2-methyl-4-phenylbut-3-yn-2-yl)oxycarbonylphenyl]-diphenylsulfanium
CID 169051330
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-(2-bromo-4-cyanophenoxy)acetate
CID 58521856
3-fluoro-4-(2-methylprop-2-enoxy)benzonitrile
CID 103793496
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium (CID 169051204) is [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is CC(C)(C#Cc1ccc(C#N)cc1)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1F.
What is the InChIKey of [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
The InChIKey is VQDYPZZVPQIIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FNO3S/c1-32(2,20-19-24-13-15-25(22-34)16-14-24)37-31(35)23-36-30-18-17-28(21-29(30)33)38(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-18,21H,23H2,1-2H3/q+1.
What are the key properties of [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium?
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium has a molecular weight of 522.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium is sourced from PubChem (CID 169051204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).