2-sulfonylethanesulfonic acid

C2H4O5S2 — CID 23117246

IUPAC2-sulfonylethanesulfonic acid
SMILESO=S(=O)=CCS(=O)(=O)O
InChIInChI=1S/C2H4O5S2/c3-8(4)1-2-9(5,6)7/h1H,2H2,(H,5,6,7)
InChIKeyFUBWPMSJSIXKIF-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.44
Rot. Bonds2

About 2-sulfonylethanesulfonic acid

2-sulfonylethanesulfonic acid (PubChem CID 23117246) has the molecular formula C2H4O5S2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-sulfonylethanesulfonic acid
PubChem CID23117246
Molecular FormulaC2H4O5S2
Molecular Weight172.18 g/mol
Exact Mass171.95
IUPAC Name2-sulfonylethanesulfonic acid
SMILESO=S(=O)=CCS(=O)(=O)O
InChIInChI=1S/C2H4O5S2/c3-8(4)1-2-9(5,6)7/h1H,2H2,(H,5,6,7)
InChIKeyFUBWPMSJSIXKIF-UHFFFAOYSA-N
XLogP-1.44
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

phosphane;prop-2-ene-1-sulfonic acid
CID 87475193
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
ethenol;prop-2-ene-1-sulfonic acid
CID 174528992
cesium;hydride;prop-2-ene-1-sulfonic acid
CID 173073935
trisodium;hydride;pentakis(prop-2-ene-1-sulfonic acid)
CID 173239451
sodium;prop-1-ene;prop-2-ene-1-sulfonic acid
CID 88807724
ethenesulfonic acid;prop-2-ene-1-sulfonic acid
CID 87136700
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
calcium;hydride;sulfuric acid;sulfurous acid
CID 173085822
prop-2-ene-1-sulfonic acid;prop-2-ene-1-thiol
CID 155045725
dihydroxy(oxo)phosphanium;prop-2-ene-1-sulfonic acid
CID 87348389
sodium;prop-2-ene-1-sulfonic acid;trifluoromethane
CID 174596418

Frequently Asked Questions

What is the IUPAC name of 2-sulfonylethanesulfonic acid?
The IUPAC name of 2-sulfonylethanesulfonic acid (CID 23117246) is 2-sulfonylethanesulfonic acid.
What is the SMILES notation for 2-sulfonylethanesulfonic acid?
The canonical SMILES for 2-sulfonylethanesulfonic acid is O=S(=O)=CCS(=O)(=O)O.
What is the InChIKey of 2-sulfonylethanesulfonic acid?
The InChIKey is FUBWPMSJSIXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S2/c3-8(4)1-2-9(5,6)7/h1H,2H2,(H,5,6,7).
What are the key properties of 2-sulfonylethanesulfonic acid?
2-sulfonylethanesulfonic acid has a molecular weight of 172.18 g/mol, XLogP of -1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonylethanesulfonic acid is sourced from PubChem (CID 23117246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).