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

C16H11F4O10S2- — CID 177105552

IUPAC4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C16H12F4O10S2/c1-3(21)28-11-4-2-5-12(11)30-32(26,27)14(5)6(4)16(22)29-13-7(17)9(19)15(31(23,24)25)10(20)8(13)18/h4-6,11-12,14H,2H2,1H3,(H,23,24,25)/p-1
InChIKeyQKHZEJIILQTFKU-UHFFFAOYSA-M
MW503.38 g/mol
LogP0.35
Rot. Bonds4

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

4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 177105552) has the molecular formula C16H11F4O10S2- and a molecular weight of 503.38 g/mol. Its IUPAC name is 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID177105552
Molecular FormulaC16H11F4O10S2-
Molecular Weight503.38 g/mol
Exact Mass502.97
IUPAC Name4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C16H12F4O10S2/c1-3(21)28-11-4-2-5-12(11)30-32(26,27)14(5)6(4)16(22)29-13-7(17)9(19)15(31(23,24)25)10(20)8(13)18/h4-6,11-12,14H,2H2,1H3,(H,23,24,25)/p-1
InChIKeyQKHZEJIILQTFKU-UHFFFAOYSA-M
XLogP0.35
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 50.35
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 177105552) is 4-(2-acetyloxy-5,5-dioxo-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-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is CC(=O)OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is QKHZEJIILQTFKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12F4O10S2/c1-3(21)28-11-4-2-5-12(11)30-32(26,27)14(5)6(4)16(22)29-13-7(17)9(19)15(31(23,24)25)10(20)8(13)18/h4-6,11-12,14H,2H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate?
4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 503.38 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxy-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 177105552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).