acetic acid;ethane-1,2-diol;ethanesulfonic acid

C6H16O7S — CID 87347528

IUPACacetic acid;ethane-1,2-diol;ethanesulfonic acid
SMILESCC(=O)O.CCS(=O)(=O)O.OCCO
InChIInChI=1S/C2H6O3S.C2H4O2.C2H6O2/c1-2-6(3,4)5;1-2(3)4;3-1-2-4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4);3-4H,1-2H2
InChIKeyCJPIVERPLGMQES-UHFFFAOYSA-N
MW232.25 g/mol
LogP-1.04
Rot. Bonds2

About acetic acid;ethane-1,2-diol;ethanesulfonic acid

acetic acid;ethane-1,2-diol;ethanesulfonic acid (PubChem CID 87347528) has the molecular formula C6H16O7S and a molecular weight of 232.25 g/mol. Its IUPAC name is acetic acid;ethane-1,2-diol;ethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;ethane-1,2-diol;ethanesulfonic acid
PubChem CID87347528
Molecular FormulaC6H16O7S
Molecular Weight232.25 g/mol
Exact Mass232.06
IUPAC Nameacetic acid;ethane-1,2-diol;ethanesulfonic acid
SMILESCC(=O)O.CCS(=O)(=O)O.OCCO
InChIInChI=1S/C2H6O3S.C2H4O2.C2H6O2/c1-2-6(3,4)5;1-2(3)4;3-1-2-4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4);3-4H,1-2H2
InChIKeyCJPIVERPLGMQES-UHFFFAOYSA-N
XLogP-1.04
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethanesulfonic acid;propane-1,3-diol
CID 87127973
acetic acid;methanesulfonic acid;propane-1,3-diol
CID 87347488
ethane-1,2-diol;propane;sulfuric acid
CID 87108061
ethanesulfonic acid;hexahydrofluoride
CID 174503180
cobalt;ethanesulfonic acid
CID 162463828
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
ethanesulfonic acid;zinc
CID 87105443
acetic acid;sulfuric acid
CID 157312003
acetic acid;azanide;ethane-1,2-diol;manganese;hydrofluoride
CID 174873923
ethanesulfonic acid;urea
CID 159375044
acetic acid;methanesulfonic acid;propanoic acid
CID 87710299

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane-1,2-diol;ethanesulfonic acid?
The IUPAC name of acetic acid;ethane-1,2-diol;ethanesulfonic acid (CID 87347528) is acetic acid;ethane-1,2-diol;ethanesulfonic acid.
What is the SMILES notation for acetic acid;ethane-1,2-diol;ethanesulfonic acid?
The canonical SMILES for acetic acid;ethane-1,2-diol;ethanesulfonic acid is CC(=O)O.CCS(=O)(=O)O.OCCO.
What is the InChIKey of acetic acid;ethane-1,2-diol;ethanesulfonic acid?
The InChIKey is CJPIVERPLGMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S.C2H4O2.C2H6O2/c1-2-6(3,4)5;1-2(3)4;3-1-2-4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4);3-4H,1-2H2.
What are the key properties of acetic acid;ethane-1,2-diol;ethanesulfonic acid?
acetic acid;ethane-1,2-diol;ethanesulfonic acid has a molecular weight of 232.25 g/mol, XLogP of -1.04, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane-1,2-diol;ethanesulfonic acid is sourced from PubChem (CID 87347528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).