2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid

C23H25F5O8S — CID 158735021

About 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 158735021) has the molecular formula C23H25F5O8S and a molecular weight of 556.50 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 158735021
• Molecular Formula: C23H25F5O8S
• Molecular Weight: 556.50 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: Cc1ccc(OC(=O)C(OCC(F)(F)S(=O)(=O)O)(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1
• InChI: InChI=1S/C23H25F5O8S/c1-13-2-4-17(5-3-13)35-19(30)22(23(26,27)28,34-12-21(24,25)37(31,32)33)36-18(29)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,31,32,33)
• InChIKey: PJBXXPJPTYJCMQ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.50
LogP ≤ 5	4.42
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid (CID 158735021) is 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid is Cc1ccc(OC(=O)C(OCC(F)(F)S(=O)(=O)O)(OC(=O)C23CC4CC(CC(C4)C2)C3)C(F)(F)F)cc1.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is PJBXXPJPTYJCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O8S/c1-13-2-4-17(5-3-13)35-19(30)22(23(26,27)28,34-12-21(24,25)37(31,32)33)36-18(29)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16H,6-12H2,1H3,(H,31,32,33).

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid?

2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 556.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-1,1,1-trifluoro-3-(4-methylphenoxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 158735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).