2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

C40H44F4O9S — CID 176605378

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C40H44F4O9S/c41-30-32(43)37(54(48,49)50)33(44)31(42)36(30)53-40(47)29-26-18-25-28(29)39(46)52-35(25)34(26)51-38(45)27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h16-17,19-21,25-26,28-29,34-35H,1-15,18H2,(H,48,49,50)
InChIKeyYLALSHDAYNLDPJ-UHFFFAOYSA-N
MW776.84 g/mol
LogP8.57
Rot. Bonds8

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (PubChem CID 176605378) has the molecular formula C40H44F4O9S and a molecular weight of 776.84 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
PubChem CID176605378
Molecular FormulaC40H44F4O9S
Molecular Weight776.84 g/mol
Exact Mass776.26
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
SMILESO=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C40H44F4O9S/c41-30-32(43)37(54(48,49)50)33(44)31(42)36(30)53-40(47)29-26-18-25-28(29)39(46)52-35(25)34(26)51-38(45)27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h16-17,19-21,25-26,28-29,34-35H,1-15,18H2,(H,48,49,50)
InChIKeyYLALSHDAYNLDPJ-UHFFFAOYSA-N
XLogP8.57
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.84
LogP ≤ 58.57
H-Bond Donors ≤ 51
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'}

Analyze 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid (CID 176605378) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
The InChIKey is YLALSHDAYNLDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F4O9S/c41-30-32(43)37(54(48,49)50)33(44)31(42)36(30)53-40(47)29-26-18-25-28(29)39(46)52-35(25)34(26)51-38(45)27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h16-17,19-21,25-26,28-29,34-35H,1-15,18H2,(H,48,49,50).
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid has a molecular weight of 776.84 g/mol, XLogP of 8.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 176605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).