4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid

C15H14O3S3 — CID 157366311

IUPAC4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid
SMILESCc1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H14O3S3/c1-10-2-4-11(5-3-10)14(19)15(20)12-6-8-13(9-7-12)21(16,17)18/h2-9,19-20H,1H3,(H,16,17,18)
InChIKeyVIYLCZXCBVXMEQ-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.93
Rot. Bonds3

About 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid

4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid (PubChem CID 157366311) has the molecular formula C15H14O3S3 and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid
PubChem CID157366311
Molecular FormulaC15H14O3S3
Molecular Weight338.48 g/mol
Exact Mass338.01
IUPAC Name4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid
SMILESCc1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H14O3S3/c1-10-2-4-11(5-3-10)14(19)15(20)12-6-8-13(9-7-12)21(16,17)18/h2-9,19-20H,1H3,(H,16,17,18)
InChIKeyVIYLCZXCBVXMEQ-UHFFFAOYSA-N
XLogP3.93
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid (CID 157366311) is 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid is Cc1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid?
The InChIKey is VIYLCZXCBVXMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S3/c1-10-2-4-11(5-3-10)14(19)15(20)12-6-8-13(9-7-12)21(16,17)18/h2-9,19-20H,1H3,(H,16,17,18).
What are the key properties of 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid?
4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid has a molecular weight of 338.48 g/mol, XLogP of 3.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 157366311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).