4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid

C22H14O4S4 — CID 150011049

IUPAC4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)O)cc2-c2cccs2)c(-c2cccs2)c1
InChIInChI=1S/C22H14O4S4/c23-21(24)13-5-7-19(15(11-13)17-3-1-9-27-17)29-30-20-8-6-14(22(25)26)12-16(20)18-4-2-10-28-18/h1-12H,(H,23,24)(H,25,26)
InChIKeyDDGZPYJLOACSBP-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.34
Rot. Bonds7

About 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid

4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid (PubChem CID 150011049) has the molecular formula C22H14O4S4 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid
PubChem CID150011049
Molecular FormulaC22H14O4S4
Molecular Weight470.62 g/mol
Exact Mass469.98
IUPAC Name4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid
SMILESO=C(O)c1ccc(SSc2ccc(C(=O)O)cc2-c2cccs2)c(-c2cccs2)c1
InChIInChI=1S/C22H14O4S4/c23-21(24)13-5-7-19(15(11-13)17-3-1-9-27-17)29-30-20-8-6-14(22(25)26)12-16(20)18-4-2-10-28-18/h1-12H,(H,23,24)(H,25,26)
InChIKeyDDGZPYJLOACSBP-UHFFFAOYSA-N
XLogP7.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid?
The IUPAC name of 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid (CID 150011049) is 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid?
The canonical SMILES for 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid is O=C(O)c1ccc(SSc2ccc(C(=O)O)cc2-c2cccs2)c(-c2cccs2)c1.
What is the InChIKey of 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid?
The InChIKey is DDGZPYJLOACSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4S4/c23-21(24)13-5-7-19(15(11-13)17-3-1-9-27-17)29-30-20-8-6-14(22(25)26)12-16(20)18-4-2-10-28-18/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid?
4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid has a molecular weight of 470.62 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2-thiophen-2-ylphenyl)disulfanyl]-3-thiophen-2-ylbenzoic acid is sourced from PubChem (CID 150011049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).