4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C38H44F4O11S3 — CID 176604685

IUPAC4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1C2CC3C(OS(=O)(=O)C31)C2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H44F4O11S3/c39-28-30(41)37(54(44,45)46)31(42)29(40)34(28)51-38(43)27-25-18-26-33(53-56(49,50)36(26)27)32(25)52-55(47,48)35-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(35)21-14-8-3-9-15-21/h16-17,19-21,25-27,32-33,36H,1-15,18H2,(H,44,45,46)
InChIKeySBDHKHTVHIRYGB-UHFFFAOYSA-N
MW848.95 g/mol
LogP7.68
Rot. Bonds9

About 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 176604685) has the molecular formula C38H44F4O11S3 and a molecular weight of 848.95 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID176604685
Molecular FormulaC38H44F4O11S3
Molecular Weight848.95 g/mol
Exact Mass848.20
IUPAC Name4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1C2CC3C(OS(=O)(=O)C31)C2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H44F4O11S3/c39-28-30(41)37(54(44,45)46)31(42)29(40)34(28)51-38(43)27-25-18-26-33(53-56(49,50)36(26)27)32(25)52-55(47,48)35-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(35)21-14-8-3-9-15-21/h16-17,19-21,25-27,32-33,36H,1-15,18H2,(H,44,45,46)
InChIKeySBDHKHTVHIRYGB-UHFFFAOYSA-N
XLogP7.68
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.95
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 176604685) is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)C1C2CC3C(OS(=O)(=O)C31)C2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is SBDHKHTVHIRYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F4O11S3/c39-28-30(41)37(54(44,45)46)31(42)29(40)34(28)51-38(43)27-25-18-26-33(53-56(49,50)36(26)27)32(25)52-55(47,48)35-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(35)21-14-8-3-9-15-21/h16-17,19-21,25-27,32-33,36H,1-15,18H2,(H,44,45,46).
What are the key properties of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 848.95 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 176604685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).