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

C21H10Br3F4O10S2- — CID 176596734

IUPAC4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C21H11Br3F4O10S2/c22-4-1-7(23)10(8(24)2-4)21(30)36-15-5-3-6-16(15)38-40(34,35)18(6)9(5)20(29)37-17-11(25)13(27)19(39(31,32)33)14(28)12(17)26/h1-2,5-6,9,15-16,18H,3H2,(H,31,32,33)/p-1
InChIKeyLVVQXKDNCSAWTL-UHFFFAOYSA-M
MW802.14 g/mol
LogP3.93
Rot. Bonds5

About 4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176596734) has the molecular formula C21H10Br3F4O10S2- and a molecular weight of 802.14 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-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-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID176596734
Molecular FormulaC21H10Br3F4O10S2-
Molecular Weight802.14 g/mol
Exact Mass798.72
IUPAC Name4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESO=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br
InChIInChI=1S/C21H11Br3F4O10S2/c22-4-1-7(23)10(8(24)2-4)21(30)36-15-5-3-6-16(15)38-40(34,35)18(6)9(5)20(29)37-17-11(25)13(27)19(39(31,32)33)14(28)12(17)26/h1-2,5-6,9,15-16,18H,3H2,(H,31,32,33)/p-1
InChIKeyLVVQXKDNCSAWTL-UHFFFAOYSA-M
XLogP3.93
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.14
LogP ≤ 53.93
H-Bond Donors ≤ 50
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-tribromobenzoyl)oxy-4-oxa-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-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176596734) is 4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-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-tribromobenzoyl)oxy-4-oxa-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-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(Br)cc(Br)cc1Br.
What is the InChIKey of 4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is LVVQXKDNCSAWTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H11Br3F4O10S2/c22-4-1-7(23)10(8(24)2-4)21(30)36-15-5-3-6-16(15)38-40(34,35)18(6)9(5)20(29)37-17-11(25)13(27)19(39(31,32)33)14(28)12(17)26/h1-2,5-6,9,15-16,18H,3H2,(H,31,32,33)/p-1.
What are the key properties of 4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 802.14 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 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-tribromobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176596734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).