3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid

C13H12O3S2 — CID 159170048

IUPAC3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid
SMILESC=Cc1ccc(Cc2ccsc2S(=O)(=O)O)cc1
InChIInChI=1S/C13H12O3S2/c1-2-10-3-5-11(6-4-10)9-12-7-8-17-13(12)18(14,15)16/h2-8H,1,9H2,(H,14,15,16)
InChIKeyKLOLTSKTPKRWRS-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.23
Rot. Bonds4

About 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid

3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid (PubChem CID 159170048) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid
PubChem CID159170048
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid
SMILESC=Cc1ccc(Cc2ccsc2S(=O)(=O)O)cc1
InChIInChI=1S/C13H12O3S2/c1-2-10-3-5-11(6-4-10)9-12-7-8-17-13(12)18(14,15)16/h2-8H,1,9H2,(H,14,15,16)
InChIKeyKLOLTSKTPKRWRS-UHFFFAOYSA-N
XLogP3.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid?
The IUPAC name of 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid (CID 159170048) is 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid.
What is the SMILES notation for 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid?
The canonical SMILES for 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid is C=Cc1ccc(Cc2ccsc2S(=O)(=O)O)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid?
The InChIKey is KLOLTSKTPKRWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2/c1-2-10-3-5-11(6-4-10)9-12-7-8-17-13(12)18(14,15)16/h2-8H,1,9H2,(H,14,15,16).
What are the key properties of 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid?
3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid has a molecular weight of 280.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 159170048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).