2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate

C37H39F4O8S2- — CID 176603338

IUPAC2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H40F4O8S2/c38-31-33(40)36(50(43,44)45)34(41)32(39)35(31)49-51(46,47)27-18-16-26(17-19-27)48-37(42)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h16-24H,1-15H2,(H,43,44,45)/p-1
InChIKeyTUTGZQMCHUMUFV-UHFFFAOYSA-M
MW751.84 g/mol
LogP9.28
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate (PubChem CID 176603338) has the molecular formula C37H39F4O8S2- and a molecular weight of 751.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
PubChem CID176603338
Molecular FormulaC37H39F4O8S2-
Molecular Weight751.84 g/mol
Exact Mass751.20
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
SMILESO=C(Oc1ccc(S(=O)(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H40F4O8S2/c38-31-33(40)36(50(43,44)45)34(41)32(39)35(31)49-51(46,47)27-18-16-26(17-19-27)48-37(42)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h16-24H,1-15H2,(H,43,44,45)/p-1
InChIKeyTUTGZQMCHUMUFV-UHFFFAOYSA-M
XLogP9.28
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 59.28
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate 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

[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 45279924
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-[4-(4-heptylphenyl)phenyl]benzoate
CID 45279925
[4-(Pentafluoro-lambda6-sulfanyl)phenyl] 2,6-difluoro-4-(4-methylcyclohexyl)benzoate
CID 57676157
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
[3-Fluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
CID 58756009
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]-2-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 58795301
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-[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]benzenesulfonic acid
CID 58876495
5-[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]-2-[4-(trioxidanylsulfanyl)phenoxy]benzenesulfonic acid
CID 59370963
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]phenyl]benzenesulfonic acid
CID 59816939
[3,5-Difluoro-4-(pentafluoro-lambda6-sulfanyl)phenyl] 2,6-dimethyl-4-(2,4,6-trimethylphenyl)benzoate
CID 87065413

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate (CID 176603338) is 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate is O=C(Oc1ccc(S(=O)(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)cc1)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate?
The InChIKey is TUTGZQMCHUMUFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40F4O8S2/c38-31-33(40)36(50(43,44)45)34(41)32(39)35(31)49-51(46,47)27-18-16-26(17-19-27)48-37(42)30-28(23-12-6-2-7-13-23)20-25(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h16-24H,1-15H2,(H,43,44,45)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate has a molecular weight of 751.84 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).