5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

C15H20O5S — CID 57185898

IUPAC5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCOC1OC(=O)CC1C(C)CS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H20O5S/c1-10-6-4-5-7-13(10)21(17,18)9-11(2)12-8-14(16)20-15(12)19-3/h4-7,11-12,15H,8-9H2,1-3H3
InChIKeyMJOTUSMGSPJEMA-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.94
Rot. Bonds5

About 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (PubChem CID 57185898) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
PubChem CID57185898
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCOC1OC(=O)CC1C(C)CS(=O)(=O)c1ccccc1C
InChIInChI=1S/C15H20O5S/c1-10-6-4-5-7-13(10)21(17,18)9-11(2)12-8-14(16)20-15(12)19-3/h4-7,11-12,15H,8-9H2,1-3H3
InChIKeyMJOTUSMGSPJEMA-UHFFFAOYSA-N
XLogP1.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
methyl (3S,4R)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3-methylpentanoate
CID 11727248
ethyl (1R,2S,3R)-2-methyl-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 12170679
Ethyl 1-(benzenesulfonyl)-2-prop-1-en-2-ylcyclopent-3-ene-1-carboxylate
CID 134916414
methyl (3R,4S)-2-(benzenesulfonyl)-4-(methoxymethoxy)-3,5-dimethylhexanoate
CID 134916491
methyl 2-[(3R,4S)-4-(benzenesulfonyl)-4-methyl-5-oxooxolan-3-yl]acetate
CID 10380795
4-(1,3-Dioxolan-2-yl)-3-(4-methylphenyl)sulfinylpentan-2-one
CID 10979362
Ogspwdjtbspjfq-kgliplirsa-
CID 15197452
Dimethyl 2-[2-(4-methylphenyl)sulfonylethyl]butanedioate
CID 85626371
4-p-Tolylsulfonyl-4-methyl-3-dimethoxymethyl-pentanoic acid
CID 12850317
5-Hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
CID 12850318

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The IUPAC name of 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (CID 57185898) is 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.
What is the SMILES notation for 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The canonical SMILES for 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is COC1OC(=O)CC1C(C)CS(=O)(=O)c1ccccc1C.
What is the InChIKey of 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The InChIKey is MJOTUSMGSPJEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-6-4-5-7-13(10)21(17,18)9-11(2)12-8-14(16)20-15(12)19-3/h4-7,11-12,15H,8-9H2,1-3H3.
What are the key properties of 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one has a molecular weight of 312.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[1-(2-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is sourced from PubChem (CID 57185898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).