3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile

C11H10FNO3S — CID 117037563

IUPAC3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile
SMILESCc1cc(S(=O)(=O)C2(C#N)COC2)ccc1F
InChIInChI=1S/C11H10FNO3S/c1-8-4-9(2-3-10(8)12)17(14,15)11(5-13)6-16-7-11/h2-4H,6-7H2,1H3
InChIKeyHLBUOUCJWLSGKM-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.20
Rot. Bonds2

About 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile

3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile (PubChem CID 117037563) has the molecular formula C11H10FNO3S and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile
PubChem CID117037563
Molecular FormulaC11H10FNO3S
Molecular Weight255.27 g/mol
Exact Mass255.04
IUPAC Name3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile
SMILESCc1cc(S(=O)(=O)C2(C#N)COC2)ccc1F
InChIInChI=1S/C11H10FNO3S/c1-8-4-9(2-3-10(8)12)17(14,15)11(5-13)6-16-7-11/h2-4H,6-7H2,1H3
InChIKeyHLBUOUCJWLSGKM-UHFFFAOYSA-N
XLogP1.20
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile (CID 117037563) is 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile is Cc1cc(S(=O)(=O)C2(C#N)COC2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The InChIKey is HLBUOUCJWLSGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3S/c1-8-4-9(2-3-10(8)12)17(14,15)11(5-13)6-16-7-11/h2-4H,6-7H2,1H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile?
3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile has a molecular weight of 255.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)sulfonyloxetane-3-carbonitrile is sourced from PubChem (CID 117037563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).