2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate

C42H47F4O4S- — CID 176603075

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(40)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyVYKIFDSXXLHSAG-UHFFFAOYSA-M
MW723.89 g/mol
LogP10.56
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate (PubChem CID 176603075) has the molecular formula C42H47F4O4S- and a molecular weight of 723.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate
PubChem CID176603075
Molecular FormulaC42H47F4O4S-
Molecular Weight723.89 g/mol
Exact Mass723.31
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(40)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1
InChIKeyVYKIFDSXXLHSAG-UHFFFAOYSA-M
XLogP10.56
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 57684152
1,2,4,5-Tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
CID 58185845
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[4-[4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]benzene
CID 58185868
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]benzene
CID 58185881
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]phenyl]benzene
CID 58690163
1,2,4,5-Tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene
CID 58854794
2,3,5,6-Tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-oxidoperoxysulfanylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 58879601
2,3,5,6-Tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-sulfophenoxy)ethoxy]phenyl]-5-[4-[2-[2,3,5,6-tetrafluoro-4-(trioxidanylsulfanyl)phenoxy]ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonic acid
CID 58879602
4-[2-[4-[3,5-Bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 59554744
4-[2-[4-[3,5-Bis[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 59554745
2,3,5,6-Tetrafluoro-4-[2-[4-[3-[4-[2-(2,3,5,6-tetrafluoro-4-methylphenoxy)ethoxy]phenyl]-5-[4-[2-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxy]benzenesulfonate
CID 59554758

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate (CID 176603075) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C3C4CC5CC(C4)CC3C5)cc(C3C4CC5CC(C4)CC3C5)cc2C2C3CC4CC(C3)CC2C4)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate?
The InChIKey is VYKIFDSXXLHSAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O4S/c43-36-38(45)42(51(47,48)49)39(46)37(44)41(36)50-40-31(34-26-8-20-2-21(10-26)11-27(34)9-20)16-30(33-24-4-18-1-19(6-24)7-25(33)5-18)17-32(40)35-28-12-22-3-23(14-28)15-29(35)13-22/h16-29,33-35H,1-15H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate has a molecular weight of 723.89 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-adamantyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176603075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).