methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate

C9H16O6S — CID 43617848

IUPACmethyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C9H16O6S/c1-7(9(11)15-3)6-16(12,13)5-4-8(10)14-2/h7H,4-6H2,1-3H3
InChIKeyKKTDWGLOTICZNX-UHFFFAOYSA-N
MW252.29 g/mol
LogP-0.23
Rot. Bonds6

About methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate

methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate (PubChem CID 43617848) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
PubChem CID43617848
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Namemethyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
SMILESCOC(=O)CCS(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C9H16O6S/c1-7(9(11)15-3)6-16(12,13)5-4-8(10)14-2/h7H,4-6H2,1-3H3
InChIKeyKKTDWGLOTICZNX-UHFFFAOYSA-N
XLogP-0.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate
CID 81106245
methyl 3-ethylsulfonylpropanoate
CID 19377555
methyl 3-[2-(diethylamino)ethylsulfonyl]-2-methylpropanoate
CID 66115148
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl 3-(2-ethylbutylsulfonyl)-2-methylpropanoate
CID 82927472
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
methyl 3-[2-(2-aminoethylamino)-2-oxoethyl]sulfonylpropanoate
CID 64697428
methyl 3-[2-(3-bromobutylsulfonyl)ethylsulfonyl]propanoate
CID 90185854
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate (CID 43617848) is methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate is COC(=O)CCS(=O)(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate?
The InChIKey is KKTDWGLOTICZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-7(9(11)15-3)6-16(12,13)5-4-8(10)14-2/h7H,4-6H2,1-3H3.
What are the key properties of methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate?
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate has a molecular weight of 252.29 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate is sourced from PubChem (CID 43617848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).