dimethyl 2,3-bis(methylsulfonyloxy)butanedioate

C8H14O10S2 — CID 12688621

IUPACdimethyl 2,3-bis(methylsulfonyloxy)butanedioate
SMILESCOC(=O)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C8H14O10S2/c1-15-7(9)5(17-19(3,11)12)6(8(10)16-2)18-20(4,13)14/h5-6H,1-4H3
InChIKeyTXHSURUFHHCAPF-UHFFFAOYSA-N
MW334.32 g/mol
LogP-1.98
Rot. Bonds7

About dimethyl 2,3-bis(methylsulfonyloxy)butanedioate

dimethyl 2,3-bis(methylsulfonyloxy)butanedioate (PubChem CID 12688621) has the molecular formula C8H14O10S2 and a molecular weight of 334.32 g/mol. Its IUPAC name is dimethyl 2,3-bis(methylsulfonyloxy)butanedioate.

Molecular Properties

Compound Namedimethyl 2,3-bis(methylsulfonyloxy)butanedioate
PubChem CID12688621
Molecular FormulaC8H14O10S2
Molecular Weight334.32 g/mol
Exact Mass334.00
IUPAC Namedimethyl 2,3-bis(methylsulfonyloxy)butanedioate
SMILESCOC(=O)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C(=O)OC
InChIInChI=1S/C8H14O10S2/c1-15-7(9)5(17-19(3,11)12)6(8(10)16-2)18-20(4,13)14/h5-6H,1-4H3
InChIKeyTXHSURUFHHCAPF-UHFFFAOYSA-N
XLogP-1.98
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze dimethyl 2,3-bis(methylsulfonyloxy)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-bis(methylsulfonyloxy)butanedioate?
The IUPAC name of dimethyl 2,3-bis(methylsulfonyloxy)butanedioate (CID 12688621) is dimethyl 2,3-bis(methylsulfonyloxy)butanedioate.
What is the SMILES notation for dimethyl 2,3-bis(methylsulfonyloxy)butanedioate?
The canonical SMILES for dimethyl 2,3-bis(methylsulfonyloxy)butanedioate is COC(=O)C(OS(C)(=O)=O)C(OS(C)(=O)=O)C(=O)OC.
What is the InChIKey of dimethyl 2,3-bis(methylsulfonyloxy)butanedioate?
The InChIKey is TXHSURUFHHCAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O10S2/c1-15-7(9)5(17-19(3,11)12)6(8(10)16-2)18-20(4,13)14/h5-6H,1-4H3.
What are the key properties of dimethyl 2,3-bis(methylsulfonyloxy)butanedioate?
dimethyl 2,3-bis(methylsulfonyloxy)butanedioate has a molecular weight of 334.32 g/mol, XLogP of -1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-bis(methylsulfonyloxy)butanedioate is sourced from PubChem (CID 12688621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).