4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid

C27H25NO7S2 — CID 13402291

IUPAC4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid
SMILESCCCCN1C(c2ccc(S(=O)(=O)O)cc2)=CC(=C2C=CC(=O)C=C2)C=C1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H25NO7S2/c1-2-3-16-28-26(20-6-12-24(13-7-20)36(30,31)32)17-22(19-4-10-23(29)11-5-19)18-27(28)21-8-14-25(15-9-21)37(33,34)35/h4-15,17-18H,2-3,16H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKeyBJYCBVTVOLTMEA-UHFFFAOYSA-N
MW539.63 g/mol
LogP4.67
Rot. Bonds7

About 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid

4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid (PubChem CID 13402291) has the molecular formula C27H25NO7S2 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid
PubChem CID13402291
Molecular FormulaC27H25NO7S2
Molecular Weight539.63 g/mol
Exact Mass539.11
IUPAC Name4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid
SMILESCCCCN1C(c2ccc(S(=O)(=O)O)cc2)=CC(=C2C=CC(=O)C=C2)C=C1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C27H25NO7S2/c1-2-3-16-28-26(20-6-12-24(13-7-20)36(30,31)32)17-22(19-4-10-23(29)11-5-19)18-27(28)21-8-14-25(15-9-21)37(33,34)35/h4-15,17-18H,2-3,16H2,1H3,(H,30,31,32)(H,33,34,35)
InChIKeyBJYCBVTVOLTMEA-UHFFFAOYSA-N
XLogP4.67
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid?
The IUPAC name of 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid (CID 13402291) is 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid?
The canonical SMILES for 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid is CCCCN1C(c2ccc(S(=O)(=O)O)cc2)=CC(=C2C=CC(=O)C=C2)C=C1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid?
The InChIKey is BJYCBVTVOLTMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S2/c1-2-3-16-28-26(20-6-12-24(13-7-20)36(30,31)32)17-22(19-4-10-23(29)11-5-19)18-27(28)21-8-14-25(15-9-21)37(33,34)35/h4-15,17-18H,2-3,16H2,1H3,(H,30,31,32)(H,33,34,35).
What are the key properties of 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid?
4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid has a molecular weight of 539.63 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-6-(4-sulfophenyl)-2-pyridinyl]benzenesulfonic acid is sourced from PubChem (CID 13402291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).