4-(4-cyanobut-1-enyl)benzenesulfonic acid

C11H11NO3S — CID 173263320

IUPAC4-(4-cyanobut-1-enyl)benzenesulfonic acid
SMILESN#CCCC=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO3S/c12-9-3-1-2-4-10-5-7-11(8-6-10)16(13,14)15/h2,4-8H,1,3H2,(H,13,14,15)
InChIKeyGXZNQMQBCFCOMU-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.25
Rot. Bonds4

About 4-(4-cyanobut-1-enyl)benzenesulfonic acid

4-(4-cyanobut-1-enyl)benzenesulfonic acid (PubChem CID 173263320) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-(4-cyanobut-1-enyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-cyanobut-1-enyl)benzenesulfonic acid
PubChem CID173263320
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-(4-cyanobut-1-enyl)benzenesulfonic acid
SMILESN#CCCC=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H11NO3S/c12-9-3-1-2-4-10-5-7-11(8-6-10)16(13,14)15/h2,4-8H,1,3H2,(H,13,14,15)
InChIKeyGXZNQMQBCFCOMU-UHFFFAOYSA-N
XLogP2.25
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-cyanobut-1-enyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-5-(4-hydroxyphenyl)pent-4-enenitrile
CID 131246029
5-(4-methylphenyl)pent-4-enenitrile
CID 174636399
4-(2-cyanoethylamino)benzenesulfonic acid
CID 82041013
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064
4-formylbenzenesulfonic acid;hydrochloride
CID 174959940
4-[(E)-5-cyanopent-1-enyl]benzonitrile
CID 162402483
(E)-3-[4-(trifluoromethylsulfonyl)phenyl]prop-2-en-1-ol
CID 10706849
cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 87839884
4-methanehydrazonoylbenzenesulfonic acid
CID 168530932
4-ethenylbenzenesulfonic acid;methanol
CID 172742090
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobut-1-enyl)benzenesulfonic acid?
The IUPAC name of 4-(4-cyanobut-1-enyl)benzenesulfonic acid (CID 173263320) is 4-(4-cyanobut-1-enyl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-cyanobut-1-enyl)benzenesulfonic acid?
The canonical SMILES for 4-(4-cyanobut-1-enyl)benzenesulfonic acid is N#CCCC=Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-cyanobut-1-enyl)benzenesulfonic acid?
The InChIKey is GXZNQMQBCFCOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c12-9-3-1-2-4-10-5-7-11(8-6-10)16(13,14)15/h2,4-8H,1,3H2,(H,13,14,15).
What are the key properties of 4-(4-cyanobut-1-enyl)benzenesulfonic acid?
4-(4-cyanobut-1-enyl)benzenesulfonic acid has a molecular weight of 237.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobut-1-enyl)benzenesulfonic acid is sourced from PubChem (CID 173263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).