[2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)

C125H151F8O12S3+3 — CID 157441122

About [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)

[2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 157441122) has the molecular formula C125H151F8O12S3+3 and a molecular weight of 2093.76 g/mol. Its IUPAC name is [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

• Compound Name: [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
• PubChem CID: 157441122
• Molecular Formula: C125H151F8O12S3+3
• Molecular Weight: 2093.76 g/mol
• Exact Mass: 2092.02
• IUPAC Name: [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
• SMILES: CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C28H38F4O7.C28H38F4O5.C27H33S.2C21H21S/c1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26;1-25(29,30)28(31,32)36-15-22(37-24(34)27-11-19-5-20(12-27)7-21(6-19)13-27)14-35-23(33)26-8-16-2-17(9-26)4-18(3-16)10-26;1-20-8-14-23(15-9-20)28(24-16-10-21(11-17-24)26(2,3)4)25-18-12-22(13-19-25)27(5,6)7;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h14-22,33-34H,2-13H2,1H3;16-22H,2-15H2,1H3;8-19H,1-7H3;2*4-15H,1-3H3/q;;3*+1
• InChIKey: BRRMHSYUUKLWLF-UHFFFAOYSA-N
• XLogP: 29.32
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.76
LogP ≤ 5	29.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?

The IUPAC name of [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) (CID 157441122) is [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium).

What is the SMILES notation for [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?

The canonical SMILES for [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)OC(=O)C12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(F)(F)OCC(COC(=O)C12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.

What is the InChIKey of [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?

The InChIKey is BRRMHSYUUKLWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F4O7.C28H38F4O5.C27H33S.2C21H21S/c1-25(29,30)28(31,32)38-13-20(39-24(36)27-7-15-4-18(10-27)22(34)19(5-15)11-27)12-37-23(35)26-6-14-2-16(8-26)21(33)17(3-14)9-26;1-25(29,30)28(31,32)36-15-22(37-24(34)27-11-19-5-20(12-27)7-21(6-19)13-27)14-35-23(33)26-8-16-2-17(9-26)4-18(3-16)10-26;1-20-8-14-23(15-9-20)28(24-16-10-21(11-17-24)26(2,3)4)25-18-12-22(13-19-25)27(5,6)7;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h14-22,33-34H,2-13H2,1H3;16-22H,2-15H2,1H3;8-19H,1-7H3;2*4-15H,1-3H3/q;;3*+1.

What are the key properties of [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)?

[2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 2093.76 g/mol, XLogP of 29.32, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(adamantane-1-carbonyloxy)-3-(1,1,2,2-tetrafluoropropoxy)propyl] adamantane-1-carboxylate;bis(4-tert-butylphenyl)-(4-methylphenyl)sulfanium;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 157441122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).