methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate

C13H16FNO4S2 — CID 99982601

IUPACmethyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C13H16FNO4S2/c1-19-13(16)9-20-10-6-7-15(8-10)21(17,18)12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyDNYXUMBSVGYGLM-JTQLQIEISA-N
MW333.41 g/mol
LogP1.49
Rot. Bonds5

About methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982601) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID99982601
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Namemethyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccccc2F)C1
InChIInChI=1S/C13H16FNO4S2/c1-19-13(16)9-20-10-6-7-15(8-10)21(17,18)12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyDNYXUMBSVGYGLM-JTQLQIEISA-N
XLogP1.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 99982601) is methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccccc2F)C1.
What is the InChIKey of methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is DNYXUMBSVGYGLM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-19-13(16)9-20-10-6-7-15(8-10)21(17,18)12-5-3-2-4-11(12)14/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 333.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).