dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate

C8H9FO7S4 — CID 135052672

IUPACdimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(OS(=O)(=O)F)(SC)S1
InChIInChI=1S/C8H9FO7S4/c1-14-6(10)4-5(7(11)15-2)19-8(17-3,18-4)16-20(9,12)13/h1-3H3
InChIKeyOHRUUGMZBZQQJL-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.23
Rot. Bonds5

About dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate (PubChem CID 135052672) has the molecular formula C8H9FO7S4 and a molecular weight of 364.42 g/mol. Its IUPAC name is dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate
PubChem CID135052672
Molecular FormulaC8H9FO7S4
Molecular Weight364.42 g/mol
Exact Mass363.92
IUPAC Namedimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(OS(=O)(=O)F)(SC)S1
InChIInChI=1S/C8H9FO7S4/c1-14-6(10)4-5(7(11)15-2)19-8(17-3,18-4)16-20(9,12)13/h1-3H3
InChIKeyOHRUUGMZBZQQJL-UHFFFAOYSA-N
XLogP1.23
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate 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 dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate (CID 135052672) is dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(OS(=O)(=O)F)(SC)S1.
What is the InChIKey of dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is OHRUUGMZBZQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO7S4/c1-14-6(10)4-5(7(11)15-2)19-8(17-3,18-4)16-20(9,12)13/h1-3H3.
What are the key properties of dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 364.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluorosulfonyloxy-2-methylsulfanyl-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 135052672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).