2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C38H41F4O11S2- — CID 176603049

IUPAC2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C1OC2C(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)C3OC2C1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)32(26)51-37(43)25-24-30-33(52-38(24)44)34(31(25)50-30)53-55(48,49)35-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(35)20-14-8-3-9-15-20/h16-20,24-25,30-31,33-34H,1-15H2,(H,45,46,47)/p-1
InChIKeyYBNJDAYSSCATJT-UHFFFAOYSA-M
MW813.86 g/mol
LogP6.91
Rot. Bonds9

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176603049) has the molecular formula C38H41F4O11S2- and a molecular weight of 813.86 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
PubChem CID176603049
Molecular FormulaC38H41F4O11S2-
Molecular Weight813.86 g/mol
Exact Mass813.20
IUPAC Name2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
SMILESO=C1OC2C(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)C3OC2C1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)32(26)51-37(43)25-24-30-33(52-38(24)44)34(31(25)50-30)53-55(48,49)35-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(35)20-14-8-3-9-15-20/h16-20,24-25,30-31,33-34H,1-15H2,(H,45,46,47)/p-1
InChIKeyYBNJDAYSSCATJT-UHFFFAOYSA-M
XLogP6.91
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate 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-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176603049) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C1OC2C(OS(=O)(=O)c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)C3OC2C1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
The InChIKey is YBNJDAYSSCATJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)32(26)51-37(43)25-24-30-33(52-38(24)44)34(31(25)50-30)53-55(48,49)35-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(35)20-14-8-3-9-15-20/h16-20,24-25,30-31,33-34H,1-15H2,(H,45,46,47)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 813.86 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).