methyl 2-methylsulfonylethenesulfonate

C4H8O5S2 — CID 90903320

IUPACmethyl 2-methylsulfonylethenesulfonate
SMILESCOS(=O)(=O)C=CS(C)(=O)=O
InChIInChI=1S/C4H8O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H,1-2H3
InChIKeyJKVBTIOLKUOIHR-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.52
Rot. Bonds3

About methyl 2-methylsulfonylethenesulfonate

methyl 2-methylsulfonylethenesulfonate (PubChem CID 90903320) has the molecular formula C4H8O5S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 2-methylsulfonylethenesulfonate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylethenesulfonate
PubChem CID90903320
Molecular FormulaC4H8O5S2
Molecular Weight200.24 g/mol
Exact Mass199.98
IUPAC Namemethyl 2-methylsulfonylethenesulfonate
SMILESCOS(=O)(=O)C=CS(C)(=O)=O
InChIInChI=1S/C4H8O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H,1-2H3
InChIKeyJKVBTIOLKUOIHR-UHFFFAOYSA-N
XLogP-0.52
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.52
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfonylethenesulfonate?
The IUPAC name of methyl 2-methylsulfonylethenesulfonate (CID 90903320) is methyl 2-methylsulfonylethenesulfonate.
What is the SMILES notation for methyl 2-methylsulfonylethenesulfonate?
The canonical SMILES for methyl 2-methylsulfonylethenesulfonate is COS(=O)(=O)C=CS(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylethenesulfonate?
The InChIKey is JKVBTIOLKUOIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H,1-2H3.
What are the key properties of methyl 2-methylsulfonylethenesulfonate?
methyl 2-methylsulfonylethenesulfonate has a molecular weight of 200.24 g/mol, XLogP of -0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylethenesulfonate is sourced from PubChem (CID 90903320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).