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

C42H45NO10S2 — CID 22290238

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

benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (PubChem CID 22290238) has the molecular formula C42H45NO10S2 and a molecular weight of 787.95 g/mol. Its IUPAC name is benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

Molecular Properties

• Compound Name: benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
• PubChem CID: 22290238
• Molecular Formula: C42H45NO10S2
• Molecular Weight: 787.95 g/mol
• Exact Mass: 787.25
• IUPAC Name: benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3ccccn3)cc2)cc1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C36H40NO7S.C6H6O3S/c1-35(2,3)43-33(38)24-41-28-12-18-31(19-13-28)45(30-16-10-27(11-17-30)40-23-26-9-7-8-22-37-26)32-20-14-29(15-21-32)42-25-34(39)44-36(4,5)6;7-10(8,9)6-4-2-1-3-5-6/h7-22H,23-25H2,1-6H3;1-5H,(H,7,8,9)/q+1;/p-1
• InChIKey: TVYXPVYACFRLHW-UHFFFAOYSA-M
• XLogP: 7.79
• TPSA: 150.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.95
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium (CID 22290238) is benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium.

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

The canonical SMILES for benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is CC(C)(C)OC(=O)COc1ccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCc3ccccn3)cc2)cc1.O=S(=O)([O-])c1ccccc1.

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

The InChIKey is TVYXPVYACFRLHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H40NO7S.C6H6O3S/c1-35(2,3)43-33(38)24-41-28-12-18-31(19-13-28)45(30-16-10-27(11-17-30)40-23-26-9-7-8-22-37-26)32-20-14-29(15-21-32)42-25-34(39)44-36(4,5)6;7-10(8,9)6-4-2-1-3-5-6/h7-22H,23-25H2,1-6H3;1-5H,(H,7,8,9)/q+1;/p-1.

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

benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium has a molecular weight of 787.95 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonate;bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[4-(pyridin-2-ylmethoxy)phenyl]sulfanium is sourced from PubChem (CID 22290238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).