methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate

C13H14FNO4S2 — CID 71540004

IUPACmethyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(S(C)(=O)=O)cc2F)C1=S
InChIInChI=1S/C13H14FNO4S2/c1-19-13(16)9-5-6-15(12(9)20)11-4-3-8(7-10(11)14)21(2,17)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyTUDUWCMQAOXKTB-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.56
Rot. Bonds3

About methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate

methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate (PubChem CID 71540004) has the molecular formula C13H14FNO4S2 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate
PubChem CID71540004
Molecular FormulaC13H14FNO4S2
Molecular Weight331.39 g/mol
Exact Mass331.03
IUPAC Namemethyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(S(C)(=O)=O)cc2F)C1=S
InChIInChI=1S/C13H14FNO4S2/c1-19-13(16)9-5-6-15(12(9)20)11-4-3-8(7-10(11)14)21(2,17)18/h3-4,7,9H,5-6H2,1-2H3
InChIKeyTUDUWCMQAOXKTB-UHFFFAOYSA-N
XLogP1.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate (CID 71540004) is methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate is COC(=O)C1CCN(c2ccc(S(C)(=O)=O)cc2F)C1=S.
What is the InChIKey of methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate?
The InChIKey is TUDUWCMQAOXKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S2/c1-19-13(16)9-5-6-15(12(9)20)11-4-3-8(7-10(11)14)21(2,17)18/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate?
methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoro-4-methylsulfonylphenyl)-2-sulfanylidenepyrrolidine-3-carboxylate is sourced from PubChem (CID 71540004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).