4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate

C42H38F4O5S2 — CID 154594471

IUPAC4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(Oc3cccc([S+](c4ccccc4)c4ccccc4)c3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C42H38F4O5S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)41(36)51-40-34(27-14-5-1-6-15-27)25-30(26-35(40)28-16-7-2-8-17-28)50-29-18-13-23-33(24-29)52(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h3-4,9-13,18-28H,1-2,5-8,14-17H2
InChIKeyVWNBJMBHZLWPDD-UHFFFAOYSA-N
MW762.89 g/mol
LogP11.92
Rot. Bonds10

About 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate

4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 154594471) has the molecular formula C42H38F4O5S2 and a molecular weight of 762.89 g/mol. Its IUPAC name is 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID154594471
Molecular FormulaC42H38F4O5S2
Molecular Weight762.89 g/mol
Exact Mass762.21
IUPAC Name4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(Oc3cccc([S+](c4ccccc4)c4ccccc4)c3)cc2C2CCCCC2)c(F)c1F
InChIInChI=1S/C42H38F4O5S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)41(36)51-40-34(27-14-5-1-6-15-27)25-30(26-35(40)28-16-7-2-8-17-28)50-29-18-13-23-33(24-29)52(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h3-4,9-13,18-28H,1-2,5-8,14-17H2
InChIKeyVWNBJMBHZLWPDD-UHFFFAOYSA-N
XLogP11.92
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-{[4-(1-Naphthyloxy)phenyl]sulfonyl}phenoxy)naphthalene
CID 2024830
Bis-{[4-(3-allyl-4-cyanatophenoxy)]phenyl} sulfone
CID 101080739
1-[4-[3-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987042
1-(1,1,2,2,2-Pentafluoroethyl)-3-[3-[3-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 19987048
1-(1,1,2,2,2-Pentafluoroethyl)-3-[4-[4-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 19987055
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 22057214
[2,6-Dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057494
1-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
CID 23575469
Bis[4-(4-(3-trifluoromethylphenoxy) phenoxy)phenyl] sulfone
CID 53800185
1-(Trifluoromethyl)-3-[4-[3-[3-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]benzene
CID 54033104
2-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-1-[2-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-3-phenoxybenzene
CID 57070145
1-[3-[4-(1,1,2,2,2-Pentafluoroethylsulfonyl)phenoxy]phenyl]-4-[4-[3-[4-(1,1,2,2,2-pentafluoroethylsulfonyl)phenoxy]phenyl]-3-phenoxyphenoxy]-2-phenoxybenzene
CID 57307951

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate (CID 154594471) is 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3CCCCC3)cc(Oc3cccc([S+](c4ccccc4)c4ccccc4)c3)cc2C2CCCCC2)c(F)c1F.
What is the InChIKey of 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is VWNBJMBHZLWPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F4O5S2/c43-36-38(45)42(53(47,48)49)39(46)37(44)41(36)51-40-34(27-14-5-1-6-15-27)25-30(26-35(40)28-16-7-2-8-17-28)50-29-18-13-23-33(24-29)52(31-19-9-3-10-20-31)32-21-11-4-12-22-32/h3-4,9-13,18-28H,1-2,5-8,14-17H2.
What are the key properties of 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate?
4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 762.89 g/mol, XLogP of 11.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dicyclohexyl-4-(3-diphenylsulfoniophenoxy)phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 154594471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).