2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine

C27H24N2O4S2 — CID 139060744

IUPAC2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(CCCc2ccncc2)ccn1
InChIInChI=1S/C14H10O4S2.C13H14N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2
InChIKeyBNQNFNWVZXSAMV-UHFFFAOYSA-N
MW504.63 g/mol
LogP6.53
Rot. Bonds9

About 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine

2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine (PubChem CID 139060744) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
PubChem CID139060744
Molecular FormulaC27H24N2O4S2
Molecular Weight504.63 g/mol
Exact Mass504.12
IUPAC Name2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine
SMILESO=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(CCCc2ccncc2)ccn1
InChIInChI=1S/C14H10O4S2.C13H14N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2
InChIKeyBNQNFNWVZXSAMV-UHFFFAOYSA-N
XLogP6.53
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 56.53
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-(3-pyridin-4-ylpropyl)pyridine?
The IUPAC name of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine (CID 139060744) is 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine.
What is the SMILES notation for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
The canonical SMILES for 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine is O=C(O)c1ccccc1SSc1ccccc1C(=O)O.c1cc(CCCc2ccncc2)ccn1.
What is the InChIKey of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
The InChIKey is BNQNFNWVZXSAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4S2.C13H14N2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h1-8H,(H,15,16)(H,17,18);4-11H,1-3H2.
What are the key properties of 2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine?
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;4-(3-pyridin-4-ylpropyl)pyridine has a molecular weight of 504.63 g/mol, XLogP of 6.53, 9 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-(3-pyridin-4-ylpropyl)pyridine is sourced from PubChem (CID 139060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).