4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

C25H33ClN2O4S — CID 156744286

About 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol

4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (PubChem CID 156744286) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

• Compound Name: 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• PubChem CID: 156744286
• Molecular Formula: C25H33ClN2O4S
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol
• SMILES: CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)c1cnc(Cl)nc1
• InChI: InChI=1S/C25H33ClN2O4S/c1-5-6-7-11-19-14-22(29)21(13-12-18(4)10-8-9-17(2)3)23(30)24(19)33(31,32)20-15-27-25(26)28-16-20/h9,12,14-16,29-30H,5-8,10-11,13H2,1-4H3
• InChIKey: HDVXZNGHZKHXTA-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 100.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The IUPAC name of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol (CID 156744286) is 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol.

What is the SMILES notation for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The canonical SMILES for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1S(=O)(=O)c1cnc(Cl)nc1.

What is the InChIKey of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

The InChIKey is HDVXZNGHZKHXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-5-6-7-11-19-14-22(29)21(13-12-18(4)10-8-9-17(2)3)23(30)24(19)33(31,32)20-15-27-25(26)28-16-20/h9,12,14-16,29-30H,5-8,10-11,13H2,1-4H3.

What are the key properties of 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol?

4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol has a molecular weight of 493.07 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloropyrimidin-5-yl)sulfonyl-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 156744286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).