2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

C21H23F3O10S2 — CID 157234214

IUPAC2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3O10S2/c1-8-4-9(2)10(3)11(5-8)19(25)33-16-12-6-13-17(16)34-36(30,31)18(13)15(12)20(26)32-14(21(22,23)24)7-35(27,28)29/h4-5,12-18H,6-7H2,1-3H3,(H,27,28,29)
InChIKeyJCXWEKGSUKMSNM-UHFFFAOYSA-N
MW556.53 g/mol
LogP1.86
Rot. Bonds6

About 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 157234214) has the molecular formula C21H23F3O10S2 and a molecular weight of 556.53 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID157234214
Molecular FormulaC21H23F3O10S2
Molecular Weight556.53 g/mol
Exact Mass556.07
IUPAC Name2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3O10S2/c1-8-4-9(2)10(3)11(5-8)19(25)33-16-12-6-13-17(16)34-36(30,31)18(13)15(12)20(26)32-14(21(22,23)24)7-35(27,28)29/h4-5,12-18H,6-7H2,1-3H3,(H,27,28,29)
InChIKeyJCXWEKGSUKMSNM-UHFFFAOYSA-N
XLogP1.86
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 174065503
CID 174065503
3,3,3-trifluoro-2-[4-(2,3,5-trimethylbenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
CID 159190492
2-[5,5-dioxo-2-(2,4,6-tribromobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159224588
2-[9-(2-bromo-2-methylpropanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 161495618
[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)-3,5-bis[(2,3,5-trimethylbenzoyl)oxy]cyclohexyl] 2,3,5-trimethylbenzoate
CID 158472550
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 159813657
2-[2-(2-methylprop-2-enoyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 170225244
2-[4-(dimethylamino)-3-methylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 157336379
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
CID 159037104
CID 157471953
CID 157471953
3,3,3-trifluoro-2-[3-[(2,3,5-trimethylphenyl)methoxycarbonyl]adamantane-1-carbonyl]oxypropane-1-sulfonic acid
CID 159248268
3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
CID 134237579

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 157234214) is 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.
What is the InChIKey of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is JCXWEKGSUKMSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O10S2/c1-8-4-9(2)10(3)11(5-8)19(25)33-16-12-6-13-17(16)34-36(30,31)18(13)15(12)20(26)32-14(21(22,23)24)7-35(27,28)29/h4-5,12-18H,6-7H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 556.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 157234214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).