acetonitrile;2-methylbenzenesulfonic acid;hydrate

C9H13NO4S — CID 174793165

IUPACacetonitrile;2-methylbenzenesulfonic acid;hydrate
SMILESCC#N.Cc1ccccc1S(=O)(=O)O.O
InChIInChI=1S/C7H8O3S.C2H3N.H2O/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3;/h2-5H,1H3,(H,8,9,10);1H3;1H2
InChIKeyPUBFWBJDDYAXNL-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.95
Rot. Bonds1

About acetonitrile;2-methylbenzenesulfonic acid;hydrate

acetonitrile;2-methylbenzenesulfonic acid;hydrate (PubChem CID 174793165) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is acetonitrile;2-methylbenzenesulfonic acid;hydrate.

Molecular Properties

Compound Nameacetonitrile;2-methylbenzenesulfonic acid;hydrate
PubChem CID174793165
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Nameacetonitrile;2-methylbenzenesulfonic acid;hydrate
SMILESCC#N.Cc1ccccc1S(=O)(=O)O.O
InChIInChI=1S/C7H8O3S.C2H3N.H2O/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3;/h2-5H,1H3,(H,8,9,10);1H3;1H2
InChIKeyPUBFWBJDDYAXNL-UHFFFAOYSA-N
XLogP0.95
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 158380582
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ethane;2-methylbenzenesulfonic acid;prop-1-ene
CID 144520468
benzene-1,2,3-triol;tris(2-methylbenzenesulfonic acid)
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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methylbenzenesulfonic acid;hydrate?
The IUPAC name of acetonitrile;2-methylbenzenesulfonic acid;hydrate (CID 174793165) is acetonitrile;2-methylbenzenesulfonic acid;hydrate.
What is the SMILES notation for acetonitrile;2-methylbenzenesulfonic acid;hydrate?
The canonical SMILES for acetonitrile;2-methylbenzenesulfonic acid;hydrate is CC#N.Cc1ccccc1S(=O)(=O)O.O.
What is the InChIKey of acetonitrile;2-methylbenzenesulfonic acid;hydrate?
The InChIKey is PUBFWBJDDYAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H3N.H2O/c1-6-4-2-3-5-7(6)11(8,9)10;1-2-3;/h2-5H,1H3,(H,8,9,10);1H3;1H2.
What are the key properties of acetonitrile;2-methylbenzenesulfonic acid;hydrate?
acetonitrile;2-methylbenzenesulfonic acid;hydrate has a molecular weight of 231.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methylbenzenesulfonic acid;hydrate is sourced from PubChem (CID 174793165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).