methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate

C14H18FNO4S2 — CID 99982641

IUPACmethyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(F)c(C)c2)C1
InChIInChI=1S/C14H18FNO4S2/c1-10-7-12(3-4-13(10)15)22(18,19)16-6-5-11(8-16)21-9-14(17)20-2/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyATKFHEWYVUGDDW-NSHDSACASA-N
MW347.43 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982641) has the molecular formula C14H18FNO4S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
PubChem CID99982641
Molecular FormulaC14H18FNO4S2
Molecular Weight347.43 g/mol
Exact Mass347.07
IUPAC Namemethyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(F)c(C)c2)C1
InChIInChI=1S/C14H18FNO4S2/c1-10-7-12(3-4-13(10)15)22(18,19)16-6-5-11(8-16)21-9-14(17)20-2/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyATKFHEWYVUGDDW-NSHDSACASA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.80
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-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate (CID 99982641) is methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(S(=O)(=O)c2ccc(F)c(C)c2)C1.
What is the InChIKey of methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ATKFHEWYVUGDDW-NSHDSACASA-N. The full InChI is InChI=1S/C14H18FNO4S2/c1-10-7-12(3-4-13(10)15)22(18,19)16-6-5-11(8-16)21-9-14(17)20-2/h3-4,7,11H,5-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 347.43 g/mol, XLogP of 1.80, 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-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).