2-methylpropane-1,3-disulfonic acid

C4H10O6S2 — CID 54279752

IUPAC2-methylpropane-1,3-disulfonic acid
SMILESCC(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-4(2-11(5,6)7)3-12(8,9)10/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyRPZGMBUUWLDAML-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.60
Rot. Bonds4

About 2-methylpropane-1,3-disulfonic acid

2-methylpropane-1,3-disulfonic acid (PubChem CID 54279752) has the molecular formula C4H10O6S2 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-methylpropane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-methylpropane-1,3-disulfonic acid
PubChem CID54279752
Molecular FormulaC4H10O6S2
Molecular Weight218.25 g/mol
Exact Mass217.99
IUPAC Name2-methylpropane-1,3-disulfonic acid
SMILESCC(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-4(2-11(5,6)7)3-12(8,9)10/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10)
InChIKeyRPZGMBUUWLDAML-UHFFFAOYSA-N
XLogP-0.60
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methylpropane-1,3-disulfonic acid?
The IUPAC name of 2-methylpropane-1,3-disulfonic acid (CID 54279752) is 2-methylpropane-1,3-disulfonic acid.
What is the SMILES notation for 2-methylpropane-1,3-disulfonic acid?
The canonical SMILES for 2-methylpropane-1,3-disulfonic acid is CC(CS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-methylpropane-1,3-disulfonic acid?
The InChIKey is RPZGMBUUWLDAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S2/c1-4(2-11(5,6)7)3-12(8,9)10/h4H,2-3H2,1H3,(H,5,6,7)(H,8,9,10).
What are the key properties of 2-methylpropane-1,3-disulfonic acid?
2-methylpropane-1,3-disulfonic acid has a molecular weight of 218.25 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane-1,3-disulfonic acid is sourced from PubChem (CID 54279752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).