4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C19H17F4NO8S2 — CID 177105528

IUPAC4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C19H17F4NO8S2/c1-4(2)24-12-14(31-5(3)25)16-7(6(18(24)26)15(12)33-16)19(27)32-13-8(20)10(22)17(34(28,29)30)11(23)9(13)21/h4,6-7,12,14-16H,1-3H3,(H,28,29,30)
InChIKeyBHJUJFHDWJKCDF-UHFFFAOYSA-N
MW527.47 g/mol
LogP1.68
Rot. Bonds5

About 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 177105528) has the molecular formula C19H17F4NO8S2 and a molecular weight of 527.47 g/mol. Its IUPAC name is 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID177105528
Molecular FormulaC19H17F4NO8S2
Molecular Weight527.47 g/mol
Exact Mass527.03
IUPAC Name4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C19H17F4NO8S2/c1-4(2)24-12-14(31-5(3)25)16-7(6(18(24)26)15(12)33-16)19(27)32-13-8(20)10(22)17(34(28,29)30)11(23)9(13)21/h4,6-7,12,14-16H,1-3H3,(H,28,29,30)
InChIKeyBHJUJFHDWJKCDF-UHFFFAOYSA-N
XLogP1.68
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 177105528) is 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(=O)OC1C2SC3C(C(=O)N(C(C)C)C13)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BHJUJFHDWJKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO8S2/c1-4(2)24-12-14(31-5(3)25)16-7(6(18(24)26)15(12)33-16)19(27)32-13-8(20)10(22)17(34(28,29)30)11(23)9(13)21/h4,6-7,12,14-16H,1-3H3,(H,28,29,30).
What are the key properties of 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 527.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxy-5-oxo-4-propan-2-yl-8-thia-4-azatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 177105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).