4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C37H41F4O12S3- — CID 176603115

IUPAC4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2OC3C(OS(=O)(=O)C31)C2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H42F4O12S3/c38-25-27(40)36(54(43,44)45)28(41)26(39)30(25)51-37(42)24-29-31(32-33(50-29)35(24)56(48,49)53-32)52-55(46,47)34-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(34)20-14-8-3-9-15-20/h16-20,24,29,31-33,35H,1-15H2,(H,43,44,45)/p-1
InChIKeyJDFBKHHBWONRRZ-UHFFFAOYSA-M
MW849.92 g/mol
LogP6.46
Rot. Bonds9

About 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603115) has the molecular formula C37H41F4O12S3- and a molecular weight of 849.92 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176603115
Molecular FormulaC37H41F4O12S3-
Molecular Weight849.92 g/mol
Exact Mass849.17
IUPAC Name4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2OC3C(OS(=O)(=O)C31)C2OS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C37H42F4O12S3/c38-25-27(40)36(54(43,44)45)28(41)26(39)30(25)51-37(42)24-29-31(32-33(50-29)35(24)56(48,49)53-32)52-55(46,47)34-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(34)20-14-8-3-9-15-20/h16-20,24,29,31-33,35H,1-15H2,(H,43,44,45)/p-1
InChIKeyJDFBKHHBWONRRZ-UHFFFAOYSA-M
XLogP6.46
TPSA179.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.92
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603115) is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)C1C2OC3C(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-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is JDFBKHHBWONRRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H42F4O12S3/c38-25-27(40)36(54(43,44)45)28(41)26(39)30(25)51-37(42)24-29-31(32-33(50-29)35(24)56(48,49)53-32)52-55(46,47)34-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(34)20-14-8-3-9-15-20/h16-20,24,29,31-33,35H,1-15H2,(H,43,44,45)/p-1.
What are the key properties of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 849.92 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).