3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane

C13H18O3S — CID 10106376

IUPAC3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
SMILESCc1ccc(S(=O)(=O)CC2COCC2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-3-5-13(6-4-10)17(14,15)9-12-8-16-7-11(12)2/h3-6,11-12H,7-9H2,1-2H3
InChIKeyFBTWZBIDMCDVEW-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.05
Rot. Bonds3

About 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane

3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane (PubChem CID 10106376) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
PubChem CID10106376
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane
SMILESCc1ccc(S(=O)(=O)CC2COCC2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-3-5-13(6-4-10)17(14,15)9-12-8-16-7-11(12)2/h3-6,11-12H,7-9H2,1-2H3
InChIKeyFBTWZBIDMCDVEW-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
(4R,5S)-5-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 23241156
(4R,5S)-4-methyl-5-[(4-methylphenyl)sulfonylmethyl]oxolan-2-one
CID 101385436
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
(1S,4R,6R)-6-[(4-methylphenyl)sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 11087103
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
(5R,6R)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 10359033
5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde
CID 174645352

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane (CID 10106376) is 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane is Cc1ccc(S(=O)(=O)CC2COCC2C)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane?
The InChIKey is FBTWZBIDMCDVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-3-5-13(6-4-10)17(14,15)9-12-8-16-7-11(12)2/h3-6,11-12H,7-9H2,1-2H3.
What are the key properties of 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane?
3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane has a molecular weight of 254.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)sulfonylmethyl]oxolane is sourced from PubChem (CID 10106376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).