methyl methanesulfonate;methyl propanoate

C6H14O5S — CID 174856082

IUPACmethyl methanesulfonate;methyl propanoate
SMILESCCC(=O)OC.COS(C)(=O)=O
InChIInChI=1S/C4H8O2.C2H6O3S/c1-3-4(5)6-2;1-5-6(2,3)4/h3H2,1-2H3;1-2H3
InChIKeyFCQRKOVPWCHFFA-UHFFFAOYSA-N
MW198.24 g/mol
LogP0.16
Rot. Bonds2

About methyl methanesulfonate;methyl propanoate

methyl methanesulfonate;methyl propanoate (PubChem CID 174856082) has the molecular formula C6H14O5S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl methanesulfonate;methyl propanoate.

Molecular Properties

Compound Namemethyl methanesulfonate;methyl propanoate
PubChem CID174856082
Molecular FormulaC6H14O5S
Molecular Weight198.24 g/mol
Exact Mass198.06
IUPAC Namemethyl methanesulfonate;methyl propanoate
SMILESCCC(=O)OC.COS(C)(=O)=O
InChIInChI=1S/C4H8O2.C2H6O3S/c1-3-4(5)6-2;1-5-6(2,3)4/h3H2,1-2H3;1-2H3
InChIKeyFCQRKOVPWCHFFA-UHFFFAOYSA-N
XLogP0.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 50.16
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

lithium;hydride;methyl propanoate
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1-hydroxypropan-2-one;methane;methyl propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl methanesulfonate;methyl propanoate?
The IUPAC name of methyl methanesulfonate;methyl propanoate (CID 174856082) is methyl methanesulfonate;methyl propanoate.
What is the SMILES notation for methyl methanesulfonate;methyl propanoate?
The canonical SMILES for methyl methanesulfonate;methyl propanoate is CCC(=O)OC.COS(C)(=O)=O.
What is the InChIKey of methyl methanesulfonate;methyl propanoate?
The InChIKey is FCQRKOVPWCHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H6O3S/c1-3-4(5)6-2;1-5-6(2,3)4/h3H2,1-2H3;1-2H3.
What are the key properties of methyl methanesulfonate;methyl propanoate?
methyl methanesulfonate;methyl propanoate has a molecular weight of 198.24 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl methanesulfonate;methyl propanoate is sourced from PubChem (CID 174856082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).