benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium

C42H40N2O8S2 — CID 22290344

About benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium

benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (PubChem CID 22290344) has the molecular formula C42H40N2O8S2 and a molecular weight of 764.92 g/mol. Its IUPAC name is benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.

Molecular Properties

• Compound Name: benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
• PubChem CID: 22290344
• Molecular Formula: C42H40N2O8S2
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.22
• IUPAC Name: benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccncc3)cc2)c2ccc(OCc3ccncc3)cc2)cc1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C36H35N2O5S.C6H6O3S/c1-36(2,3)43-35(39)26-42-31-8-14-34(15-9-31)44(32-10-4-29(5-11-32)40-24-27-16-20-37-21-17-27)33-12-6-30(7-13-33)41-25-28-18-22-38-23-19-28;7-10(8,9)6-4-2-1-3-5-6/h4-23H,24-26H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1
• InChIKey: QEBADRRPLGVTKT-UHFFFAOYSA-M
• XLogP: 8.04
• TPSA: 136.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?

The IUPAC name of benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium (CID 22290344) is benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium.

What is the SMILES notation for benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?

The canonical SMILES for benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCc3ccncc3)cc2)c2ccc(OCc3ccncc3)cc2)cc1.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?

The InChIKey is QEBADRRPLGVTKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H35N2O5S.C6H6O3S/c1-36(2,3)43-35(39)26-42-31-8-14-34(15-9-31)44(32-10-4-29(5-11-32)40-24-27-16-20-37-21-17-27)33-12-6-30(7-13-33)41-25-28-18-22-38-23-19-28;7-10(8,9)6-4-2-1-3-5-6/h4-23H,24-26H2,1-3H3;1-5H,(H,7,8,9)/q+1;/p-1.

What are the key properties of benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium?

benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium has a molecular weight of 764.92 g/mol, XLogP of 8.04, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-bis[4-(pyridin-4-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).