[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate

C32H39F5O7S2 — CID 154615080

About [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate

[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate (PubChem CID 154615080) has the molecular formula C32H39F5O7S2 and a molecular weight of 694.78 g/mol. Its IUPAC name is [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
• PubChem CID: 154615080
• Molecular Formula: C32H39F5O7S2
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.21
• IUPAC Name: [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
• SMILES: COCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(OC(=O)C34CC5CC(CC(C5)C3)C4)C(F)(F)F)CCCCC2)c2ccccc12
• InChI: InChI=1S/C32H39F5O7S2/c1-41-11-12-42-26-9-10-27(25-8-4-3-7-24(25)26)45(13-5-2-6-14-45)44-46(39,40)32(36,37)28(31(33,34)35)43-29(38)30-18-21-15-22(19-30)17-23(16-21)20-30/h3-4,7-10,21-23,28H,2,5-6,11-20H2,1H3
• InChIKey: GLAXANVOGBJAKR-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?

The IUPAC name of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate (CID 154615080) is [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate.

What is the SMILES notation for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?

The canonical SMILES for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate is COCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(OC(=O)C34CC5CC(CC(C5)C3)C4)C(F)(F)F)CCCCC2)c2ccccc12.

What is the InChIKey of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?

The InChIKey is GLAXANVOGBJAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F5O7S2/c1-41-11-12-42-26-9-10-27(25-8-4-3-7-24(25)26)45(13-5-2-6-14-45)44-46(39,40)32(36,37)28(31(33,34)35)43-29(38)30-18-21-15-22(19-30)17-23(16-21)20-30/h3-4,7-10,21-23,28H,2,5-6,11-20H2,1H3.

What are the key properties of [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate?

[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate has a molecular weight of 694.78 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 154615080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).