[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide

C40H42F5NO7S3 — CID 140753318

About [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide

[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide (PubChem CID 140753318) has the molecular formula C40H42F5NO7S3 and a molecular weight of 839.97 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide.

Molecular Properties

• Compound Name: [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide
• PubChem CID: 140753318
• Molecular Formula: C40H42F5NO7S3
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.20
• IUPAC Name: [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccc3ccccc3c2)C23CC4CC(CC(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C40H42F5NO7S3/c41-39(42,43)35(52-36(47)37-18-24-11-25(19-37)13-26(12-24)20-37)40(44,45)55(48,49)46-56(50,51)53-32-6-9-33(10-7-32)54(34-8-5-30-3-1-2-4-31(30)17-34)38-21-27-14-28(22-38)16-29(15-27)23-38/h1-10,17,24-29,35H,11-16,18-23H2
• InChIKey: QHHLUBCEGUBIKW-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 117.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide?

The IUPAC name of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide (CID 140753318) is [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide.

What is the SMILES notation for [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide?

The canonical SMILES for [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)Oc1ccc([S+](c2ccc3ccccc3c2)C23CC4CC(CC(C4)C2)C3)cc1)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide?

The InChIKey is QHHLUBCEGUBIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F5NO7S3/c41-39(42,43)35(52-36(47)37-18-24-11-25(19-37)13-26(12-24)20-37)40(44,45)55(48,49)46-56(50,51)53-32-6-9-33(10-7-32)54(34-8-5-30-3-1-2-4-31(30)17-34)38-21-27-14-28(22-38)16-29(15-27)23-38/h1-10,17,24-29,35H,11-16,18-23H2.

What are the key properties of [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide?

[2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide has a molecular weight of 839.97 g/mol, XLogP of 9.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyl-[4-[1-adamantyl(naphthalen-2-yl)sulfonio]phenoxy]sulfonylazanide is sourced from PubChem (CID 140753318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).