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

C14H12O6S4 — CID 161144062

IUPAC4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O6S4/c15-23(16,17)11-5-1-9(2-6-11)13(21)14(22)10-3-7-12(8-4-10)24(18,19)20/h1-8,21-22H,(H,15,16,17)(H,18,19,20)
InChIKeyRPRIXAOBIZREPK-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.87
Rot. Bonds4

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

4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 161144062) has the molecular formula C14H12O6S4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID161144062
Molecular FormulaC14H12O6S4
Molecular Weight404.51 g/mol
Exact Mass403.95
IUPAC Name4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C14H12O6S4/c15-23(16,17)11-5-1-9(2-6-11)13(21)14(22)10-3-7-12(8-4-10)24(18,19)20/h1-8,21-22H,(H,15,16,17)(H,18,19,20)
InChIKeyRPRIXAOBIZREPK-UHFFFAOYSA-N
XLogP2.87
TPSA108.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[2-(4-methylphenyl)-1,2-bis(sulfanyl)ethenyl]benzenesulfonic acid
CID 157366311
sodium (4-sulfobenzoyl)azanide
CID 140977199
CID 88815363
CID 88815363
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
4-hydroxybenzenesulfonic acid;4-hydroxybenzoic acid
CID 159433039
CID 131880553
CID 131880553
bis(4-hydroxybenzenesulfonic acid);zinc
CID 87093741
4-methylbenzenesulfonic acid
CID 157221593
4-propanoylbenzenesulfonic acid
CID 151190628
4-buta-1,3-dien-2-ylbenzenesulfonic acid
CID 21365264
4-(4-fluorobenzoyl)benzenesulfonic acid
CID 139945300

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid (CID 161144062) is 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(C(S)=C(S)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is RPRIXAOBIZREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6S4/c15-23(16,17)11-5-1-9(2-6-11)13(21)14(22)10-3-7-12(8-4-10)24(18,19)20/h1-8,21-22H,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid?
4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 404.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-bis(sulfanyl)-2-(4-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 161144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).