bis(methylsulfonyl)methanesulfonic acid

C3H8O7S3 — CID 87169209

IUPACbis(methylsulfonyl)methanesulfonic acid
SMILESCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C3H8O7S3/c1-11(4,5)3(12(2,6)7)13(8,9)10/h3H,1-2H3,(H,8,9,10)
InChIKeyIJFKEAJXKJPLQM-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.75
Rot. Bonds3

About bis(methylsulfonyl)methanesulfonic acid

bis(methylsulfonyl)methanesulfonic acid (PubChem CID 87169209) has the molecular formula C3H8O7S3 and a molecular weight of 252.29 g/mol. Its IUPAC name is bis(methylsulfonyl)methanesulfonic acid.

Molecular Properties

Compound Namebis(methylsulfonyl)methanesulfonic acid
PubChem CID87169209
Molecular FormulaC3H8O7S3
Molecular Weight252.29 g/mol
Exact Mass251.94
IUPAC Namebis(methylsulfonyl)methanesulfonic acid
SMILESCS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)O
InChIInChI=1S/C3H8O7S3/c1-11(4,5)3(12(2,6)7)13(8,9)10/h3H,1-2H3,(H,8,9,10)
InChIKeyIJFKEAJXKJPLQM-UHFFFAOYSA-N
XLogP-1.75
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(methylsulfonyl)methanesulfonic acid?
The IUPAC name of bis(methylsulfonyl)methanesulfonic acid (CID 87169209) is bis(methylsulfonyl)methanesulfonic acid.
What is the SMILES notation for bis(methylsulfonyl)methanesulfonic acid?
The canonical SMILES for bis(methylsulfonyl)methanesulfonic acid is CS(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)O.
What is the InChIKey of bis(methylsulfonyl)methanesulfonic acid?
The InChIKey is IJFKEAJXKJPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O7S3/c1-11(4,5)3(12(2,6)7)13(8,9)10/h3H,1-2H3,(H,8,9,10).
What are the key properties of bis(methylsulfonyl)methanesulfonic acid?
bis(methylsulfonyl)methanesulfonic acid has a molecular weight of 252.29 g/mol, XLogP of -1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfonyl)methanesulfonic acid is sourced from PubChem (CID 87169209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).