2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine

C24H18N2O4S2 — CID 139065516

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H10O4S2.C10H8N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyRNPJADBHKVNYEQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.03
Rot. Bonds6

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine (PubChem CID 139065516) has the molecular formula C24H18N2O4S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine
PubChem CID139065516
Molecular FormulaC24H18N2O4S2
Molecular Weight462.55 g/mol
Exact Mass462.07
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H10O4S2.C10H8N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,(H,15,16)(H,17,18);1-8H
InChIKeyRNPJADBHKVNYEQ-UHFFFAOYSA-N
XLogP6.03
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.03
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 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine (CID 139065516) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine?
The InChIKey is RNPJADBHKVNYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2.C10H8N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,(H,15,16)(H,17,18);1-8H.
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine has a molecular weight of 462.55 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-pyridin-4-ylpyridine is sourced from PubChem (CID 139065516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).