4-(2-phenylethynyl)benzenesulfonic acid

C14H10O3S — CID 19833141

IUPAC4-(2-phenylethynyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C14H10O3S/c15-18(16,17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,15,16,17)
InChIKeyBHNQXIVWBZOVSO-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.33
Rot. Bonds1

About 4-(2-phenylethynyl)benzenesulfonic acid

4-(2-phenylethynyl)benzenesulfonic acid (PubChem CID 19833141) has the molecular formula C14H10O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-(2-phenylethynyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-phenylethynyl)benzenesulfonic acid
PubChem CID19833141
Molecular FormulaC14H10O3S
Molecular Weight258.30 g/mol
Exact Mass258.04
IUPAC Name4-(2-phenylethynyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C14H10O3S/c15-18(16,17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,15,16,17)
InChIKeyBHNQXIVWBZOVSO-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-phenylethynyl)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

disodium;benzenesulfonic acid;sulfate
CID 159561788
benzenesulfonic acid
CID 87196622
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
calcium;azane;benzenesulfonate;benzenesulfonic acid
CID 173423986
tricalcium;benzenesulfonic acid;hydride
CID 173198982
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
CID 67588445
4-[phenyl-(4-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 4303689
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethynyl)benzenesulfonic acid?
The IUPAC name of 4-(2-phenylethynyl)benzenesulfonic acid (CID 19833141) is 4-(2-phenylethynyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-phenylethynyl)benzenesulfonic acid?
The canonical SMILES for 4-(2-phenylethynyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethynyl)benzenesulfonic acid?
The InChIKey is BHNQXIVWBZOVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S/c15-18(16,17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11H,(H,15,16,17).
What are the key properties of 4-(2-phenylethynyl)benzenesulfonic acid?
4-(2-phenylethynyl)benzenesulfonic acid has a molecular weight of 258.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)benzenesulfonic acid is sourced from PubChem (CID 19833141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).