acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate

C12H20O8S — CID 175193876

IUPACacetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
SMILESCC(=O)O.CC(=O)O.Cc1cccc(S(=O)(=O)O)c1C.O
InChIInChI=1S/C8H10O3S.2C2H4O2.H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;2*1-2(3)4;/h3-5H,1-2H3,(H,9,10,11);2*1H3,(H,3,4);1H2
InChIKeyGMFPETBAOQNILL-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.91
Rot. Bonds1

About acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate

acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate (PubChem CID 175193876) has the molecular formula C12H20O8S and a molecular weight of 324.35 g/mol. Its IUPAC name is acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Nameacetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
PubChem CID175193876
Molecular FormulaC12H20O8S
Molecular Weight324.35 g/mol
Exact Mass324.09
IUPAC Nameacetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
SMILESCC(=O)O.CC(=O)O.Cc1cccc(S(=O)(=O)O)c1C.O
InChIInChI=1S/C8H10O3S.2C2H4O2.H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;2*1-2(3)4;/h3-5H,1-2H3,(H,9,10,11);2*1H3,(H,3,4);1H2
InChIKeyGMFPETBAOQNILL-UHFFFAOYSA-N
XLogP0.91
TPSA160.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 173308144
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2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
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2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
CID 87676922
3-acetyl-2-methylbenzenesulfonic acid
CID 23042311
2,3-dimethylbenzenesulfonic acid;heptane
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CID 174517253
2-methylbenzenesulfonic acid
CID 6925
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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate?
The IUPAC name of acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate (CID 175193876) is acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate.
What is the SMILES notation for acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate?
The canonical SMILES for acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate is CC(=O)O.CC(=O)O.Cc1cccc(S(=O)(=O)O)c1C.O.
What is the InChIKey of acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate?
The InChIKey is GMFPETBAOQNILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.2C2H4O2.H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;2*1-2(3)4;/h3-5H,1-2H3,(H,9,10,11);2*1H3,(H,3,4);1H2.
What are the key properties of acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate?
acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate has a molecular weight of 324.35 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 175193876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).