3-ethoxypropane-1,2-disulfonic acid

C5H12O7S2 — CID 58983781

IUPAC3-ethoxypropane-1,2-disulfonic acid
SMILESCCOCC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O7S2/c1-2-12-3-5(14(9,10)11)4-13(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyYBHFGSLZDGPGQD-UHFFFAOYSA-N
MW248.28 g/mol
LogP-0.83
Rot. Bonds6

About 3-ethoxypropane-1,2-disulfonic acid

3-ethoxypropane-1,2-disulfonic acid (PubChem CID 58983781) has the molecular formula C5H12O7S2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-ethoxypropane-1,2-disulfonic acid.

Molecular Properties

Compound Name3-ethoxypropane-1,2-disulfonic acid
PubChem CID58983781
Molecular FormulaC5H12O7S2
Molecular Weight248.28 g/mol
Exact Mass248.00
IUPAC Name3-ethoxypropane-1,2-disulfonic acid
SMILESCCOCC(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O7S2/c1-2-12-3-5(14(9,10)11)4-13(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11)
InChIKeyYBHFGSLZDGPGQD-UHFFFAOYSA-N
XLogP-0.83
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropane-1,2-disulfonic acid
CID 58983664
1-ethoxy-3-hydroxypropane-2-sulfonate
CID 59080833
trisodium;tris(1-(2,3-disulfopropoxy)-1-oxohexadecane-2-sulfonate)
CID 173310313
1-(2-ethoxyethoxy)propane-2-sulfonic acid
CID 150975987
5-(dimethoxymethylsilyl)pentane-1,2-disulfonic acid
CID 150446105
6-chlorohexane-1,2,4,5-tetrasulfonic acid
CID 173389801
1-ethoxypropan-2-yl methanesulfonate
CID 15268817
3-(disulfanyl)propane-1,2-disulfonic acid
CID 87126443
calcium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174816191
sodium;ethoxyethane;hydride;1-hydroxypropane-1-sulfonic acid
CID 174952019
2-ethylpropane-1,3-disulfonic acid
CID 58983775
heptatriacontane-12-sulfonic acid
CID 175166890

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropane-1,2-disulfonic acid?
The IUPAC name of 3-ethoxypropane-1,2-disulfonic acid (CID 58983781) is 3-ethoxypropane-1,2-disulfonic acid.
What is the SMILES notation for 3-ethoxypropane-1,2-disulfonic acid?
The canonical SMILES for 3-ethoxypropane-1,2-disulfonic acid is CCOCC(CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-ethoxypropane-1,2-disulfonic acid?
The InChIKey is YBHFGSLZDGPGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O7S2/c1-2-12-3-5(14(9,10)11)4-13(6,7)8/h5H,2-4H2,1H3,(H,6,7,8)(H,9,10,11).
What are the key properties of 3-ethoxypropane-1,2-disulfonic acid?
3-ethoxypropane-1,2-disulfonic acid has a molecular weight of 248.28 g/mol, XLogP of -0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropane-1,2-disulfonic acid is sourced from PubChem (CID 58983781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).