methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate

C17H24O5S — CID 67188953

IUPACmethyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)c1ccc(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C17H24O5S/c1-12-10-14(4-5-16(12)23(3,19)20)15(17(18)21-2)11-13-6-8-22-9-7-13/h4-5,10,13,15H,6-9,11H2,1-3H3
InChIKeyMHHRSFLITPFXNR-UHFFFAOYSA-N
MW340.44 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate

methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate (PubChem CID 67188953) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
PubChem CID67188953
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Namemethyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(CC1CCOCC1)c1ccc(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C17H24O5S/c1-12-10-14(4-5-16(12)23(3,19)20)15(17(18)21-2)11-13-6-8-22-9-7-13/h4-5,10,13,15H,6-9,11H2,1-3H3
InChIKeyMHHRSFLITPFXNR-UHFFFAOYSA-N
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628
ethyl 2-[4-(ethylsulfamoyl)phenyl]-3-(oxan-4-yl)propanoate
CID 21094177
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
2-(3-bromo-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 18626638
methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
CID 117399307
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
3-amino-3-(3-methyl-4-methylsulfonylphenyl)propanoic acid
CID 117396464
ethyl 2-(6-methylsulfanyl-3-pyridinyl)-3-(oxan-4-yl)propanoate
CID 59331577
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
CID 88879043
CID 88879043
(2R)-1-cyclopentyl-2-(3-iodo-4-methylsulfonylphenyl)-4-methylpentan-3-one
CID 66918908
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate (CID 67188953) is methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate is COC(=O)C(CC1CCOCC1)c1ccc(S(C)(=O)=O)c(C)c1.
What is the InChIKey of methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate?
The InChIKey is MHHRSFLITPFXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5S/c1-12-10-14(4-5-16(12)23(3,19)20)15(17(18)21-2)11-13-6-8-22-9-7-13/h4-5,10,13,15H,6-9,11H2,1-3H3.
What are the key properties of methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate?
methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate has a molecular weight of 340.44 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 67188953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).