3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile

C11H11NO3S — CID 117037571

IUPAC3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile
SMILESCc1cccc(S(=O)(=O)C2(C#N)COC2)c1
InChIInChI=1S/C11H11NO3S/c1-9-3-2-4-10(5-9)16(13,14)11(6-12)7-15-8-11/h2-5H,7-8H2,1H3
InChIKeyYDRGFMMIYODJFV-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.06
Rot. Bonds2

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

3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile (PubChem CID 117037571) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile
PubChem CID117037571
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile
SMILESCc1cccc(S(=O)(=O)C2(C#N)COC2)c1
InChIInChI=1S/C11H11NO3S/c1-9-3-2-4-10(5-9)16(13,14)11(6-12)7-15-8-11/h2-5H,7-8H2,1H3
InChIKeyYDRGFMMIYODJFV-UHFFFAOYSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The IUPAC name of 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile (CID 117037571) is 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile.
What is the SMILES notation for 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The canonical SMILES for 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile is Cc1cccc(S(=O)(=O)C2(C#N)COC2)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile?
The InChIKey is YDRGFMMIYODJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-9-3-2-4-10(5-9)16(13,14)11(6-12)7-15-8-11/h2-5H,7-8H2,1H3.
What are the key properties of 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile?
3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile has a molecular weight of 237.28 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonyloxetane-3-carbonitrile is sourced from PubChem (CID 117037571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).