2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate

C11H21NO6S — CID 174592710

IUPAC2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
SMILESCCC#N.Cc1cccc(S(=O)(=O)O)c1C.O.O.O
InChIInChI=1S/C8H10O3S.C3H5N.3H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-2-3-4;;;/h3-5H,1-2H3,(H,9,10,11);2H2,1H3;3*1H2
InChIKeyZOWHTIWNVOOSQV-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.00
Rot. Bonds1

About 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate

2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate (PubChem CID 174592710) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate.

Molecular Properties

Compound Name2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
PubChem CID174592710
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
SMILESCCC#N.Cc1cccc(S(=O)(=O)O)c1C.O.O.O
InChIInChI=1S/C8H10O3S.C3H5N.3H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-2-3-4;;;/h3-5H,1-2H3,(H,9,10,11);2H2,1H3;3*1H2
InChIKeyZOWHTIWNVOOSQV-UHFFFAOYSA-N
XLogP-0.00
TPSA172.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.00
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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acetic acid;2,3-dimethylbenzenesulfonic acid;hydrate
CID 175193876
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2,3-dimethylbenzenesulfonic acid;2-phenylacetic acid
CID 87676922
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CID 6925
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;nickel
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2-methylbenzenesulfonic acid;hydroiodide
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3-acetyl-2-methylbenzenesulfonic acid
CID 23042311

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate?
The IUPAC name of 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate (CID 174592710) is 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate.
What is the SMILES notation for 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate?
The canonical SMILES for 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate is CCC#N.Cc1cccc(S(=O)(=O)O)c1C.O.O.O.
What is the InChIKey of 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate?
The InChIKey is ZOWHTIWNVOOSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S.C3H5N.3H2O/c1-6-4-3-5-8(7(6)2)12(9,10)11;1-2-3-4;;;/h3-5H,1-2H3,(H,9,10,11);2H2,1H3;3*1H2.
What are the key properties of 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate?
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate has a molecular weight of 295.36 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate is sourced from PubChem (CID 174592710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).