ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate

C18H18F3NO7S2 — CID 18689835

IUPACethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc3c(c2c1OS(=O)(=O)C(F)(F)F)CCC1(C3)OCCO1
InChIInChI=1S/C18H18F3NO7S2/c1-3-26-16(23)12-9(2)22-15-13(14(12)29-31(24,25)18(19,20)21)10-4-5-17(8-11(10)30-15)27-6-7-28-17/h3-8H2,1-2H3
InChIKeyMGGNRBGAVYOLID-UHFFFAOYSA-N
MW481.47 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate

ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate (PubChem CID 18689835) has the molecular formula C18H18F3NO7S2 and a molecular weight of 481.47 g/mol. Its IUPAC name is ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate
PubChem CID18689835
Molecular FormulaC18H18F3NO7S2
Molecular Weight481.47 g/mol
Exact Mass481.05
IUPAC Nameethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate
SMILESCCOC(=O)c1c(C)nc2sc3c(c2c1OS(=O)(=O)C(F)(F)F)CCC1(C3)OCCO1
InChIInChI=1S/C18H18F3NO7S2/c1-3-26-16(23)12-9(2)22-15-13(14(12)29-31(24,25)18(19,20)21)10-4-5-17(8-11(10)30-15)27-6-7-28-17/h3-8H2,1-2H3
InChIKeyMGGNRBGAVYOLID-UHFFFAOYSA-N
XLogP3.24
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate?
The IUPAC name of ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate (CID 18689835) is ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate?
The canonical SMILES for ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate is CCOC(=O)c1c(C)nc2sc3c(c2c1OS(=O)(=O)C(F)(F)F)CCC1(C3)OCCO1.
What is the InChIKey of ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate?
The InChIKey is MGGNRBGAVYOLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO7S2/c1-3-26-16(23)12-9(2)22-15-13(14(12)29-31(24,25)18(19,20)21)10-4-5-17(8-11(10)30-15)27-6-7-28-17/h3-8H2,1-2H3.
What are the key properties of ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate?
ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate has a molecular weight of 481.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-methyl-4'-(trifluoromethylsulfonyloxy)spiro[1,3-dioxolane-2,7'-6,8-dihydro-5H-[1]benzothiolo[2,3-b]pyridine]-3'-carboxylate is sourced from PubChem (CID 18689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).