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

C38H41F4O11S2- — CID 176605293

IUPAC4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)31(26)51-38(44)25-30-32(33-34(50-30)35(25)55(48,49)53-33)52-37(43)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25,30,32-35H,1-15H2,(H,45,46,47)/p-1
InChIKeyBEZZXXNKMROWSM-UHFFFAOYSA-M
MW813.86 g/mol
LogP6.92
Rot. Bonds8

About 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176605293) has the molecular formula C38H41F4O11S2- and a molecular weight of 813.86 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176605293
Molecular FormulaC38H41F4O11S2-
Molecular Weight813.86 g/mol
Exact Mass813.20
IUPAC Name4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)31(26)51-38(44)25-30-32(33-34(50-30)35(25)55(48,49)53-33)52-37(43)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25,30,32-35H,1-15H2,(H,45,46,47)/p-1
InChIKeyBEZZXXNKMROWSM-UHFFFAOYSA-M
XLogP6.92
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 56.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176605293) is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is BEZZXXNKMROWSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H42F4O11S2/c39-26-28(41)36(54(45,46)47)29(42)27(40)31(26)51-38(44)25-30-32(33-34(50-30)35(25)55(48,49)53-33)52-37(43)24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20/h16-20,25,30,32-35H,1-15H2,(H,45,46,47)/p-1.
What are the key properties of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-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-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 813.86 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176605293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).