4-cyano-2,3-dimethylbenzenesulfonic acid

C9H9NO3S — CID 171775492

IUPAC4-cyano-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(C#N)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C9H9NO3S/c1-6-7(2)9(14(11,12)13)4-3-8(6)5-10/h3-4H,1-2H3,(H,11,12,13)
InChIKeyVLEBBAOIAIVXOR-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.42
Rot. Bonds1

About 4-cyano-2,3-dimethylbenzenesulfonic acid

4-cyano-2,3-dimethylbenzenesulfonic acid (PubChem CID 171775492) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-cyano-2,3-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-cyano-2,3-dimethylbenzenesulfonic acid
PubChem CID171775492
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name4-cyano-2,3-dimethylbenzenesulfonic acid
SMILESCc1c(C#N)ccc(S(=O)(=O)O)c1C
InChIInChI=1S/C9H9NO3S/c1-6-7(2)9(14(11,12)13)4-3-8(6)5-10/h3-4H,1-2H3,(H,11,12,13)
InChIKeyVLEBBAOIAIVXOR-UHFFFAOYSA-N
XLogP1.42
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.42
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

4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 3020229
2-cyano-4-hydroxybenzenesulfonic acid
CID 118599761
4-cyano-2-methoxy-3-methylbenzenesulfonyl chloride
CID 118850184
4-cyano-2,3-dimethylbenzoic acid
CID 68515809
2,3-dimethylbenzenesulfonic acid;propanenitrile;trihydrate
CID 174592710
2,3-difluoro-4-methylsulfonylbenzonitrile
CID 117308866
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
2,3-dimethyl-4-(2-methylpropanoyl)benzonitrile
CID 138111186
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
acetonitrile;2-methylbenzenesulfonic acid;hydrate
CID 174793165
2-methylbenzenesulfonic acid;oxalonitrile;sulfane
CID 174812849
2,3-dimethylbenzenesulfonic acid;hydrobromide
CID 174797695

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,3-dimethylbenzenesulfonic acid?
The IUPAC name of 4-cyano-2,3-dimethylbenzenesulfonic acid (CID 171775492) is 4-cyano-2,3-dimethylbenzenesulfonic acid.
What is the SMILES notation for 4-cyano-2,3-dimethylbenzenesulfonic acid?
The canonical SMILES for 4-cyano-2,3-dimethylbenzenesulfonic acid is Cc1c(C#N)ccc(S(=O)(=O)O)c1C.
What is the InChIKey of 4-cyano-2,3-dimethylbenzenesulfonic acid?
The InChIKey is VLEBBAOIAIVXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-6-7(2)9(14(11,12)13)4-3-8(6)5-10/h3-4H,1-2H3,(H,11,12,13).
What are the key properties of 4-cyano-2,3-dimethylbenzenesulfonic acid?
4-cyano-2,3-dimethylbenzenesulfonic acid has a molecular weight of 211.24 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,3-dimethylbenzenesulfonic acid is sourced from PubChem (CID 171775492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).