(3-methylsulfonylphenyl)-(oxan-4-yl)methanone

C13H16O4S — CID 114971826

IUPAC(3-methylsulfonylphenyl)-(oxan-4-yl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)C2CCOCC2)c1
InChIInChI=1S/C13H16O4S/c1-18(15,16)12-4-2-3-11(9-12)13(14)10-5-7-17-8-6-10/h2-4,9-10H,5-8H2,1H3
InChIKeyPUPOGYZASGJBGV-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.70
Rot. Bonds3

About (3-methylsulfonylphenyl)-(oxan-4-yl)methanone

(3-methylsulfonylphenyl)-(oxan-4-yl)methanone (PubChem CID 114971826) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-(oxan-4-yl)methanone
PubChem CID114971826
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name(3-methylsulfonylphenyl)-(oxan-4-yl)methanone
SMILESCS(=O)(=O)c1cccc(C(=O)C2CCOCC2)c1
InChIInChI=1S/C13H16O4S/c1-18(15,16)12-4-2-3-11(9-12)13(14)10-5-7-17-8-6-10/h2-4,9-10H,5-8H2,1H3
InChIKeyPUPOGYZASGJBGV-UHFFFAOYSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-(oxan-4-yl)methanone
CID 63934842
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829
(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanone
CID 63935252
(3-iodophenyl)-(oxolan-3-yl)methanone
CID 114972035
methyl 3-methylsulfonylbenzoate
CID 6432252
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 16828632

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-(oxan-4-yl)methanone?
The IUPAC name of (3-methylsulfonylphenyl)-(oxan-4-yl)methanone (CID 114971826) is (3-methylsulfonylphenyl)-(oxan-4-yl)methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-(oxan-4-yl)methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-(oxan-4-yl)methanone is CS(=O)(=O)c1cccc(C(=O)C2CCOCC2)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-(oxan-4-yl)methanone?
The InChIKey is PUPOGYZASGJBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-18(15,16)12-4-2-3-11(9-12)13(14)10-5-7-17-8-6-10/h2-4,9-10H,5-8H2,1H3.
What are the key properties of (3-methylsulfonylphenyl)-(oxan-4-yl)methanone?
(3-methylsulfonylphenyl)-(oxan-4-yl)methanone has a molecular weight of 268.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-(oxan-4-yl)methanone is sourced from PubChem (CID 114971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).