2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate

C42H47F4O4S- — CID 176603084

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-33-35(45)39(51(47,48)49)36(46)34(44)38(33)50-37-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(37)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1
InChIKeyYENMFPLUGZOCNE-UHFFFAOYSA-M
MW723.89 g/mol
LogP10.34
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate (PubChem CID 176603084) 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(1-adamantyl)phenoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate
PubChem CID176603084
Molecular FormulaC42H47F4O4S-
Molecular Weight723.89 g/mol
Exact Mass723.31
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(Oc2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIInChI=1S/C42H48F4O4S/c43-33-35(45)39(51(47,48)49)36(46)34(44)38(33)50-37-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(37)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1
InChIKeyYENMFPLUGZOCNE-UHFFFAOYSA-M
XLogP10.34
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 ≤ 510.34
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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Related Compounds

(4-Methylphenyl) 4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]benzenesulfinate
CID 18683142
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
2,3,5,6-Tetrafluoro-4-[(4-methylphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonate
CID 54265664
1-[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-tetrafluoro-4-methylbenzene
CID 57679060
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
4-[2-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-phenylphenyl]propan-2-yl]-1-methoxy-2-phenylbenzene
CID 58291356
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
1,2,4,5-Tetrafluoro-3-[[4-[4-[4-(4-methoxy-3-methylphenyl)sulfonyl-2-methylphenoxy]phenyl]phenyl]methyl]-6-[2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]benzene
CID 59027694
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate (CID 176603084) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(Oc2c(C34CC5CC(CC(C5)C3)C4)cc(C34CC5CC(CC(C5)C3)C4)cc2C23CC4CC(CC(C4)C2)C3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate?
The InChIKey is YENMFPLUGZOCNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H48F4O4S/c43-33-35(45)39(51(47,48)49)36(46)34(44)38(33)50-37-31(41-15-24-4-25(16-41)6-26(5-24)17-41)10-30(40-12-21-1-22(13-40)3-23(2-21)14-40)11-32(37)42-18-27-7-28(19-42)9-29(8-27)20-42/h10-11,21-29H,1-9,12-20H2,(H,47,48,49)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)phenoxy]benzenesulfonate has a molecular weight of 723.89 g/mol, XLogP of 10.34, 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(1-adamantyl)phenoxy]benzenesulfonate is sourced from PubChem (CID 176603084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).