[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

C13H18FNO4S — CID 128977180

IUPAC[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1
InChIInChI=1S/C13H18FNO4S/c1-9-5-12(19-2)3-4-13(9)20(17,18)15-7-10(14)6-11(15)8-16/h3-5,10-11,16H,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYIVOTVUBELJVLN-QWRGUYRKSA-N
MW303.36 g/mol
LogP1.10
Rot. Bonds4

About [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 128977180) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID128977180
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1
InChIInChI=1S/C13H18FNO4S/c1-9-5-12(19-2)3-4-13(9)20(17,18)15-7-10(14)6-11(15)8-16/h3-5,10-11,16H,6-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYIVOTVUBELJVLN-QWRGUYRKSA-N
XLogP1.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 128977180) is [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is COc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c(C)c1.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is YIVOTVUBELJVLN-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-9-5-12(19-2)3-4-13(9)20(17,18)15-7-10(14)6-11(15)8-16/h3-5,10-11,16H,6-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 303.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 128977180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).