2-methylbutane-1,4-disulfonic acid

C5H12O6S2 — CID 23460781

IUPAC2-methylbutane-1,4-disulfonic acid
SMILESCC(CCS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-5(4-13(9,10)11)2-3-12(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyQOFDBIKFSCOFJS-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.21
Rot. Bonds5

About 2-methylbutane-1,4-disulfonic acid

2-methylbutane-1,4-disulfonic acid (PubChem CID 23460781) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methylbutane-1,4-disulfonic acid.

Molecular Properties

Compound Name2-methylbutane-1,4-disulfonic acid
PubChem CID23460781
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Name2-methylbutane-1,4-disulfonic acid
SMILESCC(CCS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-5(4-13(9,10)11)2-3-12(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyQOFDBIKFSCOFJS-UHFFFAOYSA-N
XLogP-0.21
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.21
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-methylbutane-1,4-disulfonic acid?
The IUPAC name of 2-methylbutane-1,4-disulfonic acid (CID 23460781) is 2-methylbutane-1,4-disulfonic acid.
What is the SMILES notation for 2-methylbutane-1,4-disulfonic acid?
The canonical SMILES for 2-methylbutane-1,4-disulfonic acid is CC(CCS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-methylbutane-1,4-disulfonic acid?
The InChIKey is QOFDBIKFSCOFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-5(4-13(9,10)11)2-3-12(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-methylbutane-1,4-disulfonic acid?
2-methylbutane-1,4-disulfonic acid has a molecular weight of 232.28 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,4-disulfonic acid is sourced from PubChem (CID 23460781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).