methyl 2-methylsulfonylethanesulfonate

C4H10O5S2 — CID 58205494

IUPACmethyl 2-methylsulfonylethanesulfonate
SMILESCOS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C4H10O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H2,1-2H3
InChIKeyLXMVXWDMYYHNDF-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.99
Rot. Bonds4

About methyl 2-methylsulfonylethanesulfonate

methyl 2-methylsulfonylethanesulfonate (PubChem CID 58205494) has the molecular formula C4H10O5S2 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-methylsulfonylethanesulfonate.

Molecular Properties

Compound Namemethyl 2-methylsulfonylethanesulfonate
PubChem CID58205494
Molecular FormulaC4H10O5S2
Molecular Weight202.25 g/mol
Exact Mass202.00
IUPAC Namemethyl 2-methylsulfonylethanesulfonate
SMILESCOS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C4H10O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H2,1-2H3
InChIKeyLXMVXWDMYYHNDF-UHFFFAOYSA-N
XLogP-0.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.99
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-methylsulfonylethanesulfonate?
The IUPAC name of methyl 2-methylsulfonylethanesulfonate (CID 58205494) is methyl 2-methylsulfonylethanesulfonate.
What is the SMILES notation for methyl 2-methylsulfonylethanesulfonate?
The canonical SMILES for methyl 2-methylsulfonylethanesulfonate is COS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of methyl 2-methylsulfonylethanesulfonate?
The InChIKey is LXMVXWDMYYHNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S2/c1-9-11(7,8)4-3-10(2,5)6/h3-4H2,1-2H3.
What are the key properties of methyl 2-methylsulfonylethanesulfonate?
methyl 2-methylsulfonylethanesulfonate has a molecular weight of 202.25 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfonylethanesulfonate is sourced from PubChem (CID 58205494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).