2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate

C42H51F4O6S- — CID 176604340

IUPAC2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate
SMILESO=C(OC12CC3CC(CC(COc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)(C3)C1)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H52F4O6S/c43-34-36(45)39(53(48,49)50)37(46)35(44)38(34)51-24-41-19-25-16-26(20-41)22-42(21-25,23-41)52-40(47)33-31(28-12-6-2-7-13-28)17-30(27-10-4-1-5-11-27)18-32(33)29-14-8-3-9-15-29/h17-18,25-29H,1-16,19-24H2,(H,48,49,50)/p-1
InChIKeyBTNUEKVYTZQPLN-UHFFFAOYSA-M
MW759.92 g/mol
LogP10.86
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate

2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate (PubChem CID 176604340) has the molecular formula C42H51F4O6S- and a molecular weight of 759.92 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate
PubChem CID176604340
Molecular FormulaC42H51F4O6S-
Molecular Weight759.92 g/mol
Exact Mass759.33
IUPAC Name2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate
SMILESO=C(OC12CC3CC(CC(COc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)(C3)C1)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H52F4O6S/c43-34-36(45)39(53(48,49)50)37(46)35(44)38(34)51-24-41-19-25-16-26(20-41)22-42(21-25,23-41)52-40(47)33-31(28-12-6-2-7-13-28)17-30(27-10-4-1-5-11-27)18-32(33)29-14-8-3-9-15-29/h17-18,25-29H,1-16,19-24H2,(H,48,49,50)/p-1
InChIKeyBTNUEKVYTZQPLN-UHFFFAOYSA-M
XLogP10.86
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.92
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
4-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118688950
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
4-[2,4-Dicyclohexyl-6-[2-(3-ethyl-2-methylpentan-3-yl)oxy-2-oxoethyl]phenoxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 140699215
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
2,3,5,6-Tetrafluoro-4-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 153471657
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonate
CID 153471671
2,3,5,6-Tetrafluoro-4-(2,4,6-trinaphthalen-1-ylbenzoyl)oxybenzenesulfonate
CID 176602932
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
4-(2,6-Dinaphthalen-1-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603015
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[2,4,6-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
CID 176603189

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate (CID 176604340) is 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate is O=C(OC12CC3CC(CC(COc4c(F)c(F)c(S(=O)(=O)[O-])c(F)c4F)(C3)C1)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate?
The InChIKey is BTNUEKVYTZQPLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H52F4O6S/c43-34-36(45)39(53(48,49)50)37(46)35(44)38(34)51-24-41-19-25-16-26(20-41)22-42(21-25,23-41)52-40(47)33-31(28-12-6-2-7-13-28)17-30(27-10-4-1-5-11-27)18-32(33)29-14-8-3-9-15-29/h17-18,25-29H,1-16,19-24H2,(H,48,49,50)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate?
2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate has a molecular weight of 759.92 g/mol, XLogP of 10.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate is sourced from PubChem (CID 176604340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).