methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate

C10H18O7S — CID 10660531

IUPACmethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate
SMILESCOC(=O)C(CCC1(C)OCCO1)OS(C)(=O)=O
InChIInChI=1S/C10H18O7S/c1-10(15-6-7-16-10)5-4-8(9(11)14-2)17-18(3,12)13/h8H,4-7H2,1-3H3
InChIKeyXPTVKVIEDYOHCJ-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.05
Rot. Bonds6

About methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate

methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate (PubChem CID 10660531) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate
PubChem CID10660531
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Namemethyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate
SMILESCOC(=O)C(CCC1(C)OCCO1)OS(C)(=O)=O
InChIInChI=1S/C10H18O7S/c1-10(15-6-7-16-10)5-4-8(9(11)14-2)17-18(3,12)13/h8H,4-7H2,1-3H3
InChIKeyXPTVKVIEDYOHCJ-UHFFFAOYSA-N
XLogP0.05
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate?
The IUPAC name of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate (CID 10660531) is methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate.
What is the SMILES notation for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate?
The canonical SMILES for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate is COC(=O)C(CCC1(C)OCCO1)OS(C)(=O)=O.
What is the InChIKey of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate?
The InChIKey is XPTVKVIEDYOHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7S/c1-10(15-6-7-16-10)5-4-8(9(11)14-2)17-18(3,12)13/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate?
methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate has a molecular weight of 282.31 g/mol, XLogP of 0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylsulfonyloxybutanoate is sourced from PubChem (CID 10660531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).