[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C100H81F27O12S4+4 — CID 157368806

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C(F)(F)F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H22F7O3S.C25H20F7O3S.C25H21F6O3S.C24H18F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33;1-17-14-18(34-15-22(33)35-16-23(26,27)24(28,29)25(30,31)32)12-13-21(17)36(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-20(35(18-9-5-3-6-10-18)19-11-7-4-8-12-19)14-17(2)22(16)33-15-21(32)34-23(24(26,27)28)25(29,30)31;25-22(26,23(27,28)24(29,30)31)16-34-21(32)15-33-17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h3-14H,15-16H2,1-2H3;2-14H,15-16H2,1H3;3-14,23H,15H2,1-2H3;1-14H,15-16H2/q4*+1
InChIKeyBJMVDDLHCNSUKO-UHFFFAOYSA-N
MW2115.95 g/mol
LogP27.35
Rot. Bonds34

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 157368806) has the molecular formula C100H81F27O12S4+4 and a molecular weight of 2115.95 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
PubChem CID157368806
Molecular FormulaC100H81F27O12S4+4
Molecular Weight2115.95 g/mol
Exact Mass2114.42
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
SMILESCc1cc(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C(F)(F)F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H22F7O3S.C25H20F7O3S.C25H21F6O3S.C24H18F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33;1-17-14-18(34-15-22(33)35-16-23(26,27)24(28,29)25(30,31)32)12-13-21(17)36(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-20(35(18-9-5-3-6-10-18)19-11-7-4-8-12-19)14-17(2)22(16)33-15-21(32)34-23(24(26,27)28)25(29,30)31;25-22(26,23(27,28)24(29,30)31)16-34-21(32)15-33-17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h3-14H,15-16H2,1-2H3;2-14H,15-16H2,1H3;3-14,23H,15H2,1-2H3;1-14H,15-16H2/q4*+1
InChIKeyBJMVDDLHCNSUKO-UHFFFAOYSA-N
XLogP27.35
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.95
LogP ≤ 527.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium with MolForge

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Related Compounds

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2-[4-[3-[4-[4-[3-[4-(2-Methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetic acid
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{4-[3,3-Bis-(3-trifluoromethyl-phenyl)-allylsulfanyl]-2-methyl-phenoxy}-acetic Acid
CID 10324587
2-[4-[3,3-Bis[3-(trifluoromethyl)phenyl]prop-2-enylsulfanyl]-2-ethylphenoxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 157368806) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc(OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)ccc1[S+](c1ccccc1)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C(F)(F)F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is BJMVDDLHCNSUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7O3S.C25H20F7O3S.C25H21F6O3S.C24H18F7O3S/c1-17-13-21(37(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)35-15-22(34)36-16-24(27,28)25(29,30)26(31,32)33;1-17-14-18(34-15-22(33)35-16-23(26,27)24(28,29)25(30,31)32)12-13-21(17)36(19-8-4-2-5-9-19)20-10-6-3-7-11-20;1-16-13-20(35(18-9-5-3-6-10-18)19-11-7-4-8-12-19)14-17(2)22(16)33-15-21(32)34-23(24(26,27)28)25(29,30)31;25-22(26,23(27,28)24(29,30)31)16-34-21(32)15-33-17-11-13-20(14-12-17)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h3-14H,15-16H2,1-2H3;2-14H,15-16H2,1H3;3-14,23H,15H2,1-2H3;1-14H,15-16H2/q4*+1.
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2115.95 g/mol, XLogP of 27.35, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-2-methylphenyl]-diphenylsulfanium;[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157368806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).