methyl 2,4-bis(methylsulfonyloxy)butanoate

C7H14O8S2 — CID 23303222

IUPACmethyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C7H14O8S2/c1-13-7(8)6(15-17(3,11)12)4-5-14-16(2,9)10/h6H,4-5H2,1-3H3
InChIKeyVWFBGWFHEYEQML-UHFFFAOYSA-N
MW290.31 g/mol
LogP-1.13
Rot. Bonds7

About methyl 2,4-bis(methylsulfonyloxy)butanoate

methyl 2,4-bis(methylsulfonyloxy)butanoate (PubChem CID 23303222) has the molecular formula C7H14O8S2 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl 2,4-bis(methylsulfonyloxy)butanoate.

Molecular Properties

Compound Namemethyl 2,4-bis(methylsulfonyloxy)butanoate
PubChem CID23303222
Molecular FormulaC7H14O8S2
Molecular Weight290.31 g/mol
Exact Mass290.01
IUPAC Namemethyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C7H14O8S2/c1-13-7(8)6(15-17(3,11)12)4-5-14-16(2,9)10/h6H,4-5H2,1-3H3
InChIKeyVWFBGWFHEYEQML-UHFFFAOYSA-N
XLogP-1.13
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2,4-bis(methylsulfonyloxy)butanoate?
The IUPAC name of methyl 2,4-bis(methylsulfonyloxy)butanoate (CID 23303222) is methyl 2,4-bis(methylsulfonyloxy)butanoate.
What is the SMILES notation for methyl 2,4-bis(methylsulfonyloxy)butanoate?
The canonical SMILES for methyl 2,4-bis(methylsulfonyloxy)butanoate is COC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of methyl 2,4-bis(methylsulfonyloxy)butanoate?
The InChIKey is VWFBGWFHEYEQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O8S2/c1-13-7(8)6(15-17(3,11)12)4-5-14-16(2,9)10/h6H,4-5H2,1-3H3.
What are the key properties of methyl 2,4-bis(methylsulfonyloxy)butanoate?
methyl 2,4-bis(methylsulfonyloxy)butanoate has a molecular weight of 290.31 g/mol, XLogP of -1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-bis(methylsulfonyloxy)butanoate is sourced from PubChem (CID 23303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).