[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

C13H18FNO3S — CID 102786559

IUPAC[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9-3-4-11(7-12(9)14)19(17,18)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3
InChIKeyCJWRALOOWQURJX-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds3

About [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol

[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102786559) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
PubChem CID102786559
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1F
InChIInChI=1S/C13H18FNO3S/c1-9-3-4-11(7-12(9)14)19(17,18)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3
InChIKeyCJWRALOOWQURJX-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol (CID 102786559) is [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2CCC(C)C2CO)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is CJWRALOOWQURJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9-3-4-11(7-12(9)14)19(17,18)15-6-5-10(2)13(15)8-16/h3-4,7,10,13,16H,5-6,8H2,1-2H3.
What are the key properties of [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol?
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 287.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102786559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).