bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium

C32H23F4O3S+ — CID 169051560

IUPACbis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
SMILESC=CC(C)(C#Cc1ccccc1)OC(=O)COc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H23F4O3S/c1-3-32(2,14-13-22-7-5-4-6-8-22)39-31(37)21-38-27-9-11-28(12-10-27)40(29-17-23(33)15-24(34)18-29)30-19-25(35)16-26(36)20-30/h3-12,15-20H,1,21H2,2H3/q+1
InChIKeyHUMOFBIZGVCVQP-UHFFFAOYSA-N
MW563.59 g/mol
LogP7.26
Rot. Bonds8

About bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium

bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium (PubChem CID 169051560) has the molecular formula C32H23F4O3S+ and a molecular weight of 563.59 g/mol. Its IUPAC name is bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium.

Molecular Properties

Compound Namebis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
PubChem CID169051560
Molecular FormulaC32H23F4O3S+
Molecular Weight563.59 g/mol
Exact Mass563.13
IUPAC Namebis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium
SMILESC=CC(C)(C#Cc1ccccc1)OC(=O)COc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C32H23F4O3S/c1-3-32(2,14-13-22-7-5-4-6-8-22)39-31(37)21-38-27-9-11-28(12-10-27)40(29-17-23(33)15-24(34)18-29)30-19-25(35)16-26(36)20-30/h3-12,15-20H,1,21H2,2H3/q+1
InChIKeyHUMOFBIZGVCVQP-UHFFFAOYSA-N
XLogP7.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169051441
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[2-[4-(2-fluorophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169050822
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[2,6-dimethyl-4-(2-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169050660
(3-methyl-5-phenylpent-1-en-4-yn-3-yl) 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 169051403
diphenyl-(4-phenylsulfanylphenyl)sulfanium;(4-fluorophenyl)-diphenylsulfanium;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-phenoxyphenyl)-diphenylsulfanium
CID 160777188
(4-fluorophenyl)-[4-[2-oxo-2-(2-pyridin-4-ylpropan-2-yloxy)ethoxy]phenyl]-phenylsulfanium
CID 169017324
(3,5-difluorophenyl)-[4-[2-(1-ethynylcyclopentyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 169051567
[4-[2-[4-(4-cyanophenyl)-2-methylbut-3-yn-2-yl]oxy-2-oxoethoxy]-3-fluorophenyl]-diphenylsulfanium
CID 169051204
2,4-difluorobenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057299
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
[4-[2-[2-(4-cyanophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017153

Frequently Asked Questions

What is the IUPAC name of bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium?
The IUPAC name of bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium (CID 169051560) is bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium.
What is the SMILES notation for bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium?
The canonical SMILES for bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium is C=CC(C)(C#Cc1ccccc1)OC(=O)COc1ccc([S+](c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium?
The InChIKey is HUMOFBIZGVCVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4O3S/c1-3-32(2,14-13-22-7-5-4-6-8-22)39-31(37)21-38-27-9-11-28(12-10-27)40(29-17-23(33)15-24(34)18-29)30-19-25(35)16-26(36)20-30/h3-12,15-20H,1,21H2,2H3/q+1.
What are the key properties of bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium?
bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium has a molecular weight of 563.59 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-difluorophenyl)-[4-[2-(3-methyl-5-phenylpent-1-en-4-yn-3-yl)oxy-2-oxoethoxy]phenyl]sulfanium is sourced from PubChem (CID 169051560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).