4-(2-sulfanylphenyl)benzenesulfonic acid;zinc

C12H10O3S2Zn — CID 175279656

IUPAC4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(-c2ccccc2S)cc1.[Zn]
InChIInChI=1S/C12H10O3S2.Zn/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h1-8,16H,(H,13,14,15);
InChIKeyAJJBWAYTMSWRIP-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.89
Rot. Bonds2

About 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc

4-(2-sulfanylphenyl)benzenesulfonic acid;zinc (PubChem CID 175279656) has the molecular formula C12H10O3S2Zn and a molecular weight of 331.73 g/mol. Its IUPAC name is 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc.

Molecular Properties

Compound Name4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
PubChem CID175279656
Molecular FormulaC12H10O3S2Zn
Molecular Weight331.73 g/mol
Exact Mass329.94
IUPAC Name4-(2-sulfanylphenyl)benzenesulfonic acid;zinc
SMILESO=S(=O)(O)c1ccc(-c2ccccc2S)cc1.[Zn]
InChIInChI=1S/C12H10O3S2.Zn/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h1-8,16H,(H,13,14,15);
InChIKeyAJJBWAYTMSWRIP-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-sulfanylphenyl)benzenesulfonic acid;zinc?
The IUPAC name of 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc (CID 175279656) is 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc.
What is the SMILES notation for 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc?
The canonical SMILES for 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc is O=S(=O)(O)c1ccc(-c2ccccc2S)cc1.[Zn].
What is the InChIKey of 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc?
The InChIKey is AJJBWAYTMSWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S2.Zn/c13-17(14,15)10-7-5-9(6-8-10)11-3-1-2-4-12(11)16;/h1-8,16H,(H,13,14,15);.
What are the key properties of 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc?
4-(2-sulfanylphenyl)benzenesulfonic acid;zinc has a molecular weight of 331.73 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylphenyl)benzenesulfonic acid;zinc is sourced from PubChem (CID 175279656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).