2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium

C35H47F5O9S2 — CID 86662331

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium (PubChem CID 86662331) has the molecular formula C35H47F5O9S2 and a molecular weight of 770.88 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium.

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium
• PubChem CID: 86662331
• Molecular Formula: C35H47F5O9S2
• Molecular Weight: 770.88 g/mol
• Exact Mass: 770.26
• IUPAC Name: 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium
• SMILES: C1CC[SH+]C1.COCCOCCOCCOc1cccc2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C17H22O4.C14H17F5O5S.C4H8S/c1-18-9-10-19-11-12-20-13-14-21-17-8-4-6-15-5-2-3-7-16(15)17;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-2-4-5-3-1/h2-8H,9-14H2,1H3;7-10H,1-6H2,(H,21,22,23);1-4H2
• InChIKey: VUIKGBRUBRCBPC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 120.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.88
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium?

The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium (CID 86662331) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium.

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium is C1CC[SH+]C1.COCCOCCOCCOc1cccc2ccccc12.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium?

The InChIKey is VUIKGBRUBRCBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4.C14H17F5O5S.C4H8S/c1-18-9-10-19-11-12-20-13-14-21-17-8-4-6-15-5-2-3-7-16(15)17;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;1-2-4-5-3-1/h2-8H,9-14H2,1H3;7-10H,1-6H2,(H,21,22,23);1-4H2.

What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium?

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium has a molecular weight of 770.88 g/mol, XLogP of 6.31, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalene;thiolan-1-ium is sourced from PubChem (CID 86662331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).