[1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

C32H27F2O7S2+ — CID 91560774

About [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium

[1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (PubChem CID 91560774) has the molecular formula C32H27F2O7S2+ and a molecular weight of 625.69 g/mol. Its IUPAC name is [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

Molecular Properties

• Compound Name: [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
• PubChem CID: 91560774
• Molecular Formula: C32H27F2O7S2+
• Molecular Weight: 625.69 g/mol
• Exact Mass: 625.12
• IUPAC Name: [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium
• SMILES: CC(OC(=O)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc2c(O)cccc12
• InChI: InChI=1S/C32H26F2O7S2/c1-23(39-30-22-12-19-27-28(30)20-11-21-29(27)35)40-31(36)32(33,34)43(37,38)41-42(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-23,35H,1H3/p+1
• InChIKey: SRPBXMRORIEXNJ-UHFFFAOYSA-O
• XLogP: 7.73
• TPSA: 102.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.69
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?

The IUPAC name of [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium (CID 91560774) is [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium.

What is the SMILES notation for [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?

The canonical SMILES for [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is CC(OC(=O)C(F)(F)S(=O)(=O)[OH+]S(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc2c(O)cccc12.

What is the InChIKey of [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?

The InChIKey is SRPBXMRORIEXNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H26F2O7S2/c1-23(39-30-22-12-19-27-28(30)20-11-21-29(27)35)40-31(36)32(33,34)43(37,38)41-42(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-23,35H,1H3/p+1.

What are the key properties of [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium?

[1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium has a molecular weight of 625.69 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1-difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-λ4-sulfanyl)oxidanium is sourced from PubChem (CID 91560774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).