1-ethoxysulfonylethanesulfonic acid

C4H10O6S2 — CID 87494252

IUPAC1-ethoxysulfonylethanesulfonic acid
SMILESCCOS(=O)(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-3-10-12(8,9)4(2)11(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)
InChIKeyYHAKGXAJTXQQFU-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.41
Rot. Bonds4

About 1-ethoxysulfonylethanesulfonic acid

1-ethoxysulfonylethanesulfonic acid (PubChem CID 87494252) has the molecular formula C4H10O6S2 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-ethoxysulfonylethanesulfonic acid.

Molecular Properties

Compound Name1-ethoxysulfonylethanesulfonic acid
PubChem CID87494252
Molecular FormulaC4H10O6S2
Molecular Weight218.25 g/mol
Exact Mass217.99
IUPAC Name1-ethoxysulfonylethanesulfonic acid
SMILESCCOS(=O)(=O)C(C)S(=O)(=O)O
InChIInChI=1S/C4H10O6S2/c1-3-10-12(8,9)4(2)11(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)
InChIKeyYHAKGXAJTXQQFU-UHFFFAOYSA-N
XLogP-0.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl hydrogen sulfate
CID 6004
ethane-1,1-disulfonic acid;ethanesulfonamide
CID 174583583
ethyl sulfate;tetramethylphosphanium
CID 161050866
diethyl 2-oxopropane-1,1-disulfonate
CID 54481562
diethyl sulfate;sulfuric acid
CID 158458335
ethoxy-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 20526997
ethyl 2-hydroxypropane-1-sulfonate
CID 87391609
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
CID 87964980
CID 87964980
CID 173432224
CID 173432224
CID 175068530
CID 175068530
ethyl hydrogen sulfate;sulfur dioxide
CID 87878952

Frequently Asked Questions

What is the IUPAC name of 1-ethoxysulfonylethanesulfonic acid?
The IUPAC name of 1-ethoxysulfonylethanesulfonic acid (CID 87494252) is 1-ethoxysulfonylethanesulfonic acid.
What is the SMILES notation for 1-ethoxysulfonylethanesulfonic acid?
The canonical SMILES for 1-ethoxysulfonylethanesulfonic acid is CCOS(=O)(=O)C(C)S(=O)(=O)O.
What is the InChIKey of 1-ethoxysulfonylethanesulfonic acid?
The InChIKey is YHAKGXAJTXQQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S2/c1-3-10-12(8,9)4(2)11(5,6)7/h4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of 1-ethoxysulfonylethanesulfonic acid?
1-ethoxysulfonylethanesulfonic acid has a molecular weight of 218.25 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxysulfonylethanesulfonic acid is sourced from PubChem (CID 87494252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).