1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

C32H26F2O7S2 — CID 91560775

About 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate

1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (PubChem CID 91560775) has the molecular formula C32H26F2O7S2 and a molecular weight of 624.68 g/mol. Its IUPAC name is 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

Molecular Properties

• Compound Name: 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
• PubChem CID: 91560775
• Molecular Formula: C32H26F2O7S2
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.11
• IUPAC Name: 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate
• SMILES: CC(OC(=O)C(F)(F)S(=O)(=O)OS(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
• InChIKey: SRPBXMRORIEXNJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?

The IUPAC name of 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate (CID 91560775) is 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate.

What is the SMILES notation for 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?

The canonical SMILES for 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is CC(OC(=O)C(F)(F)S(=O)(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)Oc1cccc2c(O)cccc12.

What is the InChIKey of 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?

The InChIKey is SRPBXMRORIEXNJ-UHFFFAOYSA-N. 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.

What are the key properties of 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate?

1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate has a molecular weight of 624.68 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-λ4-sulfanyl)oxysulfonylacetate is sourced from PubChem (CID 91560775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).