2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one

C14H18O5S — CID 23288961

IUPAC2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
SMILESCc1ccc(S(=O)(=O)CCC2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-11(7-5-10)20(16,17)9-8-12-13(15)19-14(2,3)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyHMSYHKZXCUVLJP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.84
Rot. Bonds4

About 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one

2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one (PubChem CID 23288961) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
PubChem CID23288961
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one
SMILESCc1ccc(S(=O)(=O)CCC2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C14H18O5S/c1-10-4-6-11(7-5-10)20(16,17)9-8-12-13(15)19-14(2,3)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyHMSYHKZXCUVLJP-UHFFFAOYSA-N
XLogP1.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
Ethyl 2-tosylpropanoate
CID 10848678
Methyl (4r,5s)-2,2-dimethyl-5-(4-methylphenyl-sulfonyloxymethyl)-1,3-dioxolane-4-carboxylate
CID 13195895
(3S)-2-Oxooxolan-3-yl 4-methylbenzene-1-sulfonate
CID 57980486
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
4-Toluenesulfonyl lactic acid ethyl ester
CID 54223893
(4R,5S)-2,2-dimethyl-5-((3-(trifluoromethyl)phenylsulfonyl)-methyl)-1,3-dioxolane-4-carboxylic acid
CID 69618062
Ethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 14866793
(R)-alpha-tosyloxy-gamma-butyrolactone
CID 86607006

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one (CID 23288961) is 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one is Cc1ccc(S(=O)(=O)CCC2OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one?
The InChIKey is HMSYHKZXCUVLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-10-4-6-11(7-5-10)20(16,17)9-8-12-13(15)19-14(2,3)18-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one?
2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one has a molecular weight of 298.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(4-methylphenyl)sulfonylethyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 23288961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).