dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate

C12H20O6S — CID 103972496

IUPACdimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H20O6S/c1-17-11(13)10(12(14)18-2)8-5-4-6-9(7-8)19(3,15)16/h8-10H,4-7H2,1-3H3
InChIKeyHZEXGFOQCTWRGP-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.55
Rot. Bonds4

About dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate

dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate (PubChem CID 103972496) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
PubChem CID103972496
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Namedimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H20O6S/c1-17-11(13)10(12(14)18-2)8-5-4-6-9(7-8)19(3,15)16/h8-10H,4-7H2,1-3H3
InChIKeyHZEXGFOQCTWRGP-UHFFFAOYSA-N
XLogP0.55
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-butyl-1,1-dioxotetrahydro-3h-1lambda 6-thiophene 3,3-dicarboxylate
CID 129747713
Dimethyl 1,1-dioxo-4-pentyltetrahydro-3h-1lambda 6-thiophene-3,3-dicarboxylate
CID 129748652
2-Butyryl-5-(2-methylsulfonylethyl)-4-methoxycarbonyl-cyclohexane-1,3-dione
CID 20291513
Ethyl 3-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3-oxopropanoate
CID 58125730
Methyl 2-[1-(1-methylsulfonylpropyl)cyclohexyl]acetate
CID 143105923
Methyl 4-methylsulfonylcyclohexane-1-carboxylate
CID 166834784
Diethyl 2-(2-methylsulfonylcyclohexanecarbonyl)propanedioate
CID 16640091
Methyl 2-methoxy-5-methylsulfonylcyclohexane-1-carboxylate
CID 44228533
Methyl 5-ethylsulfonyl-2-methoxycyclohexane-1-carboxylate
CID 44228535
2-(3-Methylsulfonylcyclohexyl)propanoic acid
CID 80061960
4-Methyl-2-(3-methylsulfonylcyclohexyl)pentanoic acid
CID 80062140
2-(3-Methylsulfonylcyclohexyl)butanoic acid
CID 80062141

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate?
The IUPAC name of dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate (CID 103972496) is dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate is COC(=O)C(C(=O)OC)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate?
The InChIKey is HZEXGFOQCTWRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-17-11(13)10(12(14)18-2)8-5-4-6-9(7-8)19(3,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate?
dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate has a molecular weight of 292.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylsulfonylcyclohexyl)propanedioate is sourced from PubChem (CID 103972496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).