4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid

C15H12O5S3 — CID 71737434

IUPAC4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid
SMILESO=C(O)c1ccc(C(=S)C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H12O5S3/c16-15(17)11-3-1-9(2-4-11)13(21)14(22)10-5-7-12(8-6-10)23(18,19)20/h1-8,14,22H,(H,16,17)(H,18,19,20)
InChIKeyWLAJWWHTYDRSID-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.02
Rot. Bonds5

About 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid

4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid (PubChem CID 71737434) has the molecular formula C15H12O5S3 and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid.

Molecular Properties

Compound Name4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid
PubChem CID71737434
Molecular FormulaC15H12O5S3
Molecular Weight368.46 g/mol
Exact Mass367.98
IUPAC Name4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid
SMILESO=C(O)c1ccc(C(=S)C(S)c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C15H12O5S3/c16-15(17)11-3-1-9(2-4-11)13(21)14(22)10-5-7-12(8-6-10)23(18,19)20/h1-8,14,22H,(H,16,17)(H,18,19,20)
InChIKeyWLAJWWHTYDRSID-UHFFFAOYSA-N
XLogP3.02
TPSA91.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid?
The IUPAC name of 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid (CID 71737434) is 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid.
What is the SMILES notation for 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid?
The canonical SMILES for 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid is O=C(O)c1ccc(C(=S)C(S)c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid?
The InChIKey is WLAJWWHTYDRSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5S3/c16-15(17)11-3-1-9(2-4-11)13(21)14(22)10-5-7-12(8-6-10)23(18,19)20/h1-8,14,22H,(H,16,17)(H,18,19,20).
What are the key properties of 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid?
4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-sulfanyl-2-(4-sulfophenyl)ethanethioyl]benzoic acid is sourced from PubChem (CID 71737434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).