methylsulfonyloxymethanesulfinic acid

C2H6O5S2 — CID 19968884

IUPACmethylsulfonyloxymethanesulfinic acid
SMILESCS(=O)(=O)OCS(=O)O
InChIInChI=1S/C2H6O5S2/c1-9(5,6)7-2-8(3)4/h2H2,1H3,(H,3,4)
InChIKeyBNWOPXZXEXLHCP-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.86
Rot. Bonds3

About methylsulfonyloxymethanesulfinic acid

methylsulfonyloxymethanesulfinic acid (PubChem CID 19968884) has the molecular formula C2H6O5S2 and a molecular weight of 174.20 g/mol. Its IUPAC name is methylsulfonyloxymethanesulfinic acid.

Molecular Properties

Compound Namemethylsulfonyloxymethanesulfinic acid
PubChem CID19968884
Molecular FormulaC2H6O5S2
Molecular Weight174.20 g/mol
Exact Mass173.97
IUPAC Namemethylsulfonyloxymethanesulfinic acid
SMILESCS(=O)(=O)OCS(=O)O
InChIInChI=1S/C2H6O5S2/c1-9(5,6)7-2-8(3)4/h2H2,1H3,(H,3,4)
InChIKeyBNWOPXZXEXLHCP-UHFFFAOYSA-N
XLogP-0.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyloxymethanesulfinic acid?
The IUPAC name of methylsulfonyloxymethanesulfinic acid (CID 19968884) is methylsulfonyloxymethanesulfinic acid.
What is the SMILES notation for methylsulfonyloxymethanesulfinic acid?
The canonical SMILES for methylsulfonyloxymethanesulfinic acid is CS(=O)(=O)OCS(=O)O.
What is the InChIKey of methylsulfonyloxymethanesulfinic acid?
The InChIKey is BNWOPXZXEXLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O5S2/c1-9(5,6)7-2-8(3)4/h2H2,1H3,(H,3,4).
What are the key properties of methylsulfonyloxymethanesulfinic acid?
methylsulfonyloxymethanesulfinic acid has a molecular weight of 174.20 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyloxymethanesulfinic acid is sourced from PubChem (CID 19968884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).