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

C43H47F4O8S- — CID 176603145

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C43H48F4O8S/c44-31-33(46)36(56(52,53)54)34(47)32(45)35(31)55-37(48)30-28(39-8-23-2-24(9-39)15-42(50,14-23)19-39)4-27(38-6-21-1-22(7-38)13-41(49,12-21)18-38)5-29(30)40-10-25-3-26(11-40)17-43(51,16-25)20-40/h4-5,21-26,49-51H,1-3,6-20H2,(H,52,53,54)/p-1
InChIKeyXWTOXQMKOSEWHO-UHFFFAOYSA-M
MW799.90 g/mol
LogP7.11
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate (PubChem CID 176603145) has the molecular formula C43H47F4O8S- and a molecular weight of 799.90 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
PubChem CID176603145
Molecular FormulaC43H47F4O8S-
Molecular Weight799.90 g/mol
Exact Mass799.29
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C43H48F4O8S/c44-31-33(46)36(56(52,53)54)34(47)32(45)35(31)55-37(48)30-28(39-8-23-2-24(9-39)15-42(50,14-23)19-39)4-27(38-6-21-1-22(7-38)13-41(49,12-21)18-38)5-29(30)40-10-25-3-26(11-40)17-43(51,16-25)20-40/h4-5,21-26,49-51H,1-3,6-20H2,(H,52,53,54)/p-1
InChIKeyXWTOXQMKOSEWHO-UHFFFAOYSA-M
XLogP7.11
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.90
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[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
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonate
CID 140660530
2,3,5,6-Tetrafluoro-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
CID 149422444
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyadamantane-1-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471594
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-tri(cyclobutyl)benzoyl]oxybenzenesulfonate
CID 176603189
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate (CID 176603145) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C23CC4CC(CC(O)(C4)C2)C3)cc(C23CC4CC(CC(O)(C4)C2)C3)cc1C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate?
The InChIKey is XWTOXQMKOSEWHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H48F4O8S/c44-31-33(46)36(56(52,53)54)34(47)32(45)35(31)55-37(48)30-28(39-8-23-2-24(9-39)15-42(50,14-23)19-39)4-27(38-6-21-1-22(7-38)13-41(49,12-21)18-38)5-29(30)40-10-25-3-26(11-40)17-43(51,16-25)20-40/h4-5,21-26,49-51H,1-3,6-20H2,(H,52,53,54)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate has a molecular weight of 799.90 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176603145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).