acetic acid;benzenesulfonic acid;methanesulfonic acid

C9H14O8S2 — CID 23154555

IUPACacetic acid;benzenesulfonic acid;methanesulfonic acid
SMILESCC(=O)O.CS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C2H4O2.CH4O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2(3)4;1-5(2,3)4/h1-5H,(H,7,8,9);1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyUURFOXZQJXDISF-UHFFFAOYSA-N
MW314.34 g/mol
LogP0.53
Rot. Bonds1

About acetic acid;benzenesulfonic acid;methanesulfonic acid

acetic acid;benzenesulfonic acid;methanesulfonic acid (PubChem CID 23154555) has the molecular formula C9H14O8S2 and a molecular weight of 314.34 g/mol. Its IUPAC name is acetic acid;benzenesulfonic acid;methanesulfonic acid.

Molecular Properties

Compound Nameacetic acid;benzenesulfonic acid;methanesulfonic acid
PubChem CID23154555
Molecular FormulaC9H14O8S2
Molecular Weight314.34 g/mol
Exact Mass314.01
IUPAC Nameacetic acid;benzenesulfonic acid;methanesulfonic acid
SMILESCC(=O)O.CS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C2H4O2.CH4O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2(3)4;1-5(2,3)4/h1-5H,(H,7,8,9);1H3,(H,3,4);1H3,(H,2,3,4)
InChIKeyUURFOXZQJXDISF-UHFFFAOYSA-N
XLogP0.53
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;benzenesulfonic acid;methanesulfonic acid?
The IUPAC name of acetic acid;benzenesulfonic acid;methanesulfonic acid (CID 23154555) is acetic acid;benzenesulfonic acid;methanesulfonic acid.
What is the SMILES notation for acetic acid;benzenesulfonic acid;methanesulfonic acid?
The canonical SMILES for acetic acid;benzenesulfonic acid;methanesulfonic acid is CC(=O)O.CS(=O)(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of acetic acid;benzenesulfonic acid;methanesulfonic acid?
The InChIKey is UURFOXZQJXDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C2H4O2.CH4O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2(3)4;1-5(2,3)4/h1-5H,(H,7,8,9);1H3,(H,3,4);1H3,(H,2,3,4).
What are the key properties of acetic acid;benzenesulfonic acid;methanesulfonic acid?
acetic acid;benzenesulfonic acid;methanesulfonic acid has a molecular weight of 314.34 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzenesulfonic acid;methanesulfonic acid is sourced from PubChem (CID 23154555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).