2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone

C16H22O4S — CID 106497039

IUPAC2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CS(=O)(=O)CC2CCCO2)c(C)c1
InChIInChI=1S/C16H22O4S/c1-11-7-12(2)16(13(3)8-11)15(17)10-21(18,19)9-14-5-4-6-20-14/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyCTXQIKJHVSUCAK-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.39
Rot. Bonds5

About 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone

2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone (PubChem CID 106497039) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
PubChem CID106497039
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CS(=O)(=O)CC2CCCO2)c(C)c1
InChIInChI=1S/C16H22O4S/c1-11-7-12(2)16(13(3)8-11)15(17)10-21(18,19)9-14-5-4-6-20-14/h7-8,14H,4-6,9-10H2,1-3H3
InChIKeyCTXQIKJHVSUCAK-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497088
1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497076
oxolan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 43159907
2-(2-methylsulfonylethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 64641613
N,2,4,6-tetramethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733201
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)propan-1-one
CID 106497062
oxan-2-yl-(2,4,6-trimethylphenyl)methanone
CID 62214214
1-(2-methoxy-4,6-dimethylphenyl)-2-(oxan-2-yl)ethanone
CID 106680079
1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one
CID 113356585
N-(3-amino-2-methylphenyl)-2-(oxolan-2-ylmethylsulfonyl)acetamide
CID 106494941
2-(2-methoxyethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 64644353
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone (CID 106497039) is 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CS(=O)(=O)CC2CCCO2)c(C)c1.
What is the InChIKey of 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is CTXQIKJHVSUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-11-7-12(2)16(13(3)8-11)15(17)10-21(18,19)9-14-5-4-6-20-14/h7-8,14H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone?
2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 310.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 106497039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).