2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate

C43H47F4O5S- — CID 176603606

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51)/p-1
InChIKeyAOBHWLGFVAXHEN-UHFFFAOYSA-M
MW751.90 g/mol
LogP9.77
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603606) has the molecular formula C43H47F4O5S- and a molecular weight of 751.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176603606
Molecular FormulaC43H47F4O5S-
Molecular Weight751.90 g/mol
Exact Mass751.31
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51)/p-1
InChIKeyAOBHWLGFVAXHEN-UHFFFAOYSA-M
XLogP9.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 58364160
4-(4-Butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 58364161
4-[4-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenoxy]benzenesulfonic acid
CID 58795305
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 59787724
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 4-(2-fluoro-4,6-dimethylphenyl)-2,6-dimethylbenzoate
CID 87065417
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065422
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-(triphenyl-lambda4-sulfanyl)oxysulfonylphenyl] 4-ethenylbenzoate
CID 140113470
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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate (CID 176603606) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is AOBHWLGFVAXHEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H48F4O5S/c44-34-36(46)39(53(49,50)51)37(47)35(45)38(34)52-40(48)33-31(42-15-24-4-25(16-42)6-26(5-24)17-42)10-30(41-12-21-1-22(13-41)3-23(2-21)14-41)11-32(33)43-18-27-7-28(19-43)9-29(8-27)20-43/h10-11,21-29H,1-9,12-20H2,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 751.90 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).