2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate

C42H49F4O7S- — CID 176604246

IUPAC2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H50F4O7S/c43-34-36(45)39(54(49,50)51)37(46)35(44)38(34)52-40(47)32-28-16-23-17-29(32)22-42(20-23,21-28)53-41(48)33-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(33)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,49,50,51)/p-1
InChIKeyDVTTZAIEMHDFOK-UHFFFAOYSA-M
MW773.91 g/mol
LogP10.25
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate (PubChem CID 176604246) has the molecular formula C42H49F4O7S- and a molecular weight of 773.91 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
PubChem CID176604246
Molecular FormulaC42H49F4O7S-
Molecular Weight773.91 g/mol
Exact Mass773.31
IUPAC Name2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
SMILESO=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C42H50F4O7S/c43-34-36(45)39(54(49,50)51)37(46)35(44)38(34)52-40(47)32-28-16-23-17-29(32)22-42(20-23,21-28)53-41(48)33-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(33)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,49,50,51)/p-1
InChIKeyDVTTZAIEMHDFOK-UHFFFAOYSA-M
XLogP10.25
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.91
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,6-Tetrafluoro-4-[4-methyl-2,6-di(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 89752644
2,5-Di(propan-2-yl)-4-(2,3,5,6-tetrafluoro-4-sulfophenoxy)benzoic acid
CID 117717823
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-[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-[4-(2,4,6-tricyclohexylphenyl)sulfonyloxycyclohexanecarbonyl]oxybenzenesulfonate
CID 176603069
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-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate (CID 176604246) is 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate is O=C(OC12CC3CC(C1)C(C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C(C3)C2)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
The InChIKey is DVTTZAIEMHDFOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H50F4O7S/c43-34-36(45)39(54(49,50)51)37(46)35(44)38(34)52-40(47)32-28-16-23-17-29(32)22-42(20-23,21-28)53-41(48)33-30(25-12-6-2-7-13-25)18-27(24-10-4-1-5-11-24)19-31(33)26-14-8-3-9-15-26/h18-19,23-26,28-29,32H,1-17,20-22H2,(H,49,50,51)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 773.91 g/mol, XLogP of 10.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176604246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).