S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate

C17H19F3O5S2 — CID 66557244

IUPACS-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1C/C(C)=C\CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C17H19F3O5S2/c1-11-4-3-5-13-9-14(25-27(22,23)17(18,19)20)6-7-16(13)24-15(8-11)10-26-12(2)21/h4,6-7,9,15H,3,5,8,10H2,1-2H3/b11-4-
InChIKeyRVOMZSKSMGSSND-WCIBSUBMSA-N
MW424.46 g/mol
LogP4.22
Rot. Bonds4

About S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate

S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate (PubChem CID 66557244) has the molecular formula C17H19F3O5S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate
PubChem CID66557244
Molecular FormulaC17H19F3O5S2
Molecular Weight424.46 g/mol
Exact Mass424.06
IUPAC NameS-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1C/C(C)=C\CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1
InChIInChI=1S/C17H19F3O5S2/c1-11-4-3-5-13-9-14(25-27(22,23)17(18,19)20)6-7-16(13)24-15(8-11)10-26-12(2)21/h4,6-7,9,15H,3,5,8,10H2,1-2H3/b11-4-
InChIKeyRVOMZSKSMGSSND-WCIBSUBMSA-N
XLogP4.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate (CID 66557244) is S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate is CC(=O)SCC1C/C(C)=C\CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2O1.
What is the InChIKey of S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate?
The InChIKey is RVOMZSKSMGSSND-WCIBSUBMSA-N. The full InChI is InChI=1S/C17H19F3O5S2/c1-11-4-3-5-13-9-14(25-27(22,23)17(18,19)20)6-7-16(13)24-15(8-11)10-26-12(2)21/h4,6-7,9,15H,3,5,8,10H2,1-2H3/b11-4-.
What are the key properties of S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate?
S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate has a molecular weight of 424.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(4Z)-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydro-1-benzoxonin-2-yl]methyl] ethanethioate is sourced from PubChem (CID 66557244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).