2-ethylpropane-1,3-disulfonic acid

C5H12O6S2 — CID 58983775

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

About 2-ethylpropane-1,3-disulfonic acid

2-ethylpropane-1,3-disulfonic acid (PubChem CID 58983775) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-ethylpropane-1,3-disulfonic acid.

Molecular Properties

Compound Name2-ethylpropane-1,3-disulfonic acid
PubChem CID58983775
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Name2-ethylpropane-1,3-disulfonic acid
SMILESCCC(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-2-5(3-12(6,7)8)4-13(9,10)11/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyHEKVLASSIDLAEX-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'}

Analyze 2-ethylpropane-1,3-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-decyldodecane-1-sulfonic acid
CID 152683852
2-methylbutane-1-sulfonic acid;yttrium
CID 59092791
2-(bromomethyl)propane-1,3-disulfonic acid
CID 174370999
2-(dihydroxyamino)butane-1-sulfonic acid
CID 139659602
cobalt;ethanesulfonic acid
CID 162463828
ethanesulfonic acid;zinc
CID 87105443
ethanesulfonic acid;hexahydrofluoride
CID 174503180
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
CID 87204647
CID 87204647
2-sulfanylpropane-1-sulfonic acid
CID 14389616
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561

Frequently Asked Questions

What is the IUPAC name of 2-ethylpropane-1,3-disulfonic acid?
The IUPAC name of 2-ethylpropane-1,3-disulfonic acid (CID 58983775) is 2-ethylpropane-1,3-disulfonic acid.
What is the SMILES notation for 2-ethylpropane-1,3-disulfonic acid?
The canonical SMILES for 2-ethylpropane-1,3-disulfonic acid is CCC(CS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of 2-ethylpropane-1,3-disulfonic acid?
The InChIKey is HEKVLASSIDLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-2-5(3-12(6,7)8)4-13(9,10)11/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 2-ethylpropane-1,3-disulfonic acid?
2-ethylpropane-1,3-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-ethylpropane-1,3-disulfonic acid is sourced from PubChem (CID 58983775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).