acetic acid;2-methylbenzenesulfonic acid

C9H12O5S — CID 87469588

IUPACacetic acid;2-methylbenzenesulfonic acid
SMILESCC(=O)O.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C2H4O2/c1-6-4-2-3-5-7(6)11(8,9)10;1-2(3)4/h2-5H,1H3,(H,8,9,10);1H3,(H,3,4)
InChIKeyJOHBKZYRJIULSJ-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.33
Rot. Bonds1

About acetic acid;2-methylbenzenesulfonic acid

acetic acid;2-methylbenzenesulfonic acid (PubChem CID 87469588) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is acetic acid;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameacetic acid;2-methylbenzenesulfonic acid
PubChem CID87469588
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Nameacetic acid;2-methylbenzenesulfonic acid
SMILESCC(=O)O.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H8O3S.C2H4O2/c1-6-4-2-3-5-7(6)11(8,9)10;1-2(3)4/h2-5H,1H3,(H,8,9,10);1H3,(H,3,4)
InChIKeyJOHBKZYRJIULSJ-UHFFFAOYSA-N
XLogP1.33
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.33
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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Related Compounds

2-methylbenzenesulfonic acid
CID 6925
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2-methylbenzenesulfonic acid;sulfur trioxide
CID 158380582
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
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acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
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CID 173034750
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CID 174517253
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylbenzenesulfonic acid?
The IUPAC name of acetic acid;2-methylbenzenesulfonic acid (CID 87469588) is acetic acid;2-methylbenzenesulfonic acid.
What is the SMILES notation for acetic acid;2-methylbenzenesulfonic acid?
The canonical SMILES for acetic acid;2-methylbenzenesulfonic acid is CC(=O)O.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of acetic acid;2-methylbenzenesulfonic acid?
The InChIKey is JOHBKZYRJIULSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H4O2/c1-6-4-2-3-5-7(6)11(8,9)10;1-2(3)4/h2-5H,1H3,(H,8,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;2-methylbenzenesulfonic acid?
acetic acid;2-methylbenzenesulfonic acid has a molecular weight of 232.26 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylbenzenesulfonic acid is sourced from PubChem (CID 87469588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).