methyl 2-methoxysulfonyl-2-methylpropanoate

C6H12O5S — CID 87997600

IUPACmethyl 2-methoxysulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)OC
InChIInChI=1S/C6H12O5S/c1-6(2,5(7)10-3)12(8,9)11-4/h1-4H3
InChIKeyXMSRHQUFXZWOEP-UHFFFAOYSA-N
MW196.22 g/mol
LogP-0.09
Rot. Bonds3

About methyl 2-methoxysulfonyl-2-methylpropanoate

methyl 2-methoxysulfonyl-2-methylpropanoate (PubChem CID 87997600) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is methyl 2-methoxysulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-methoxysulfonyl-2-methylpropanoate
PubChem CID87997600
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Namemethyl 2-methoxysulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)OC
InChIInChI=1S/C6H12O5S/c1-6(2,5(7)10-3)12(8,9)11-4/h1-4H3
InChIKeyXMSRHQUFXZWOEP-UHFFFAOYSA-N
XLogP-0.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(chlorosulfonyl)propanoate
CID 4962888
Sodium 3-methoxy-3-oxopropane-1-sulfonate
CID 57659405
Methyl 2-methanesulfonylpropanoate
CID 12007536
Methyl 2-(chlorosulfonyl)propanoate
CID 12225101
Methyl 3-(chlorosulfonyl)-2,2-dimethylpropanoate
CID 16641360
Methyl 3-(chlorosulfonyl)-2-methylpropanoate
CID 16642486
Sodium 3-methoxy-2-methyl-3-oxopropane-1-sulfinate
CID 23698805
Ethyl 2-methyl-2-sulfamoylpropanoate
CID 165836814
1-Methoxy-1-oxo-2-propanesulfonic acid
CID 425518
3-Methoxy-3-oxopropane-1-sulfonic acid
CID 54514420
Methyl 2-methyl-2-sulfopropanoate
CID 85674060
Methyl 2-(chlorosulfonyl)-2-methylpropanoate
CID 12225107

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxysulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-methoxysulfonyl-2-methylpropanoate (CID 87997600) is methyl 2-methoxysulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-methoxysulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-methoxysulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)OC.
What is the InChIKey of methyl 2-methoxysulfonyl-2-methylpropanoate?
The InChIKey is XMSRHQUFXZWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-6(2,5(7)10-3)12(8,9)11-4/h1-4H3.
What are the key properties of methyl 2-methoxysulfonyl-2-methylpropanoate?
methyl 2-methoxysulfonyl-2-methylpropanoate has a molecular weight of 196.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxysulfonyl-2-methylpropanoate is sourced from PubChem (CID 87997600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).