acetic acid;ethanesulfonic acid

C4H10O5S — CID 87529761

IUPACacetic acid;ethanesulfonic acid
SMILESCC(=O)O.CCS(=O)(=O)O
InChIInChI=1S/C2H6O3S.C2H4O2/c1-2-6(3,4)5;1-2(3)4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4)
InChIKeyADVKHEVZYYSMLB-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.01
Rot. Bonds1

About acetic acid;ethanesulfonic acid

acetic acid;ethanesulfonic acid (PubChem CID 87529761) has the molecular formula C4H10O5S and a molecular weight of 170.19 g/mol. Its IUPAC name is acetic acid;ethanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;ethanesulfonic acid
PubChem CID87529761
Molecular FormulaC4H10O5S
Molecular Weight170.19 g/mol
Exact Mass170.02
IUPAC Nameacetic acid;ethanesulfonic acid
SMILESCC(=O)O.CCS(=O)(=O)O
InChIInChI=1S/C2H6O3S.C2H4O2/c1-2-6(3,4)5;1-2(3)4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4)
InChIKeyADVKHEVZYYSMLB-UHFFFAOYSA-N
XLogP-0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;ethanesulfonic acid?
The IUPAC name of acetic acid;ethanesulfonic acid (CID 87529761) is acetic acid;ethanesulfonic acid.
What is the SMILES notation for acetic acid;ethanesulfonic acid?
The canonical SMILES for acetic acid;ethanesulfonic acid is CC(=O)O.CCS(=O)(=O)O.
What is the InChIKey of acetic acid;ethanesulfonic acid?
The InChIKey is ADVKHEVZYYSMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O3S.C2H4O2/c1-2-6(3,4)5;1-2(3)4/h2H2,1H3,(H,3,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;ethanesulfonic acid?
acetic acid;ethanesulfonic acid has a molecular weight of 170.19 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethanesulfonic acid is sourced from PubChem (CID 87529761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).