2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium

C67H84F2O8S2 — CID 157194131

About 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium

2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium (PubChem CID 157194131) has the molecular formula C67H84F2O8S2 and a molecular weight of 1119.53 g/mol. Its IUPAC name is 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
• PubChem CID: 157194131
• Molecular Formula: C67H84F2O8S2
• Molecular Weight: 1119.53 g/mol
• Exact Mass: 1118.56
• IUPAC Name: 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium
• SMILES: CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C16H26O2.C14H14.C10H14O.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-11(2)12-8-13(15(3,4)17)10-14(9-12)16(5,6)18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;8-11,17-18H,7H2,1-6H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
• InChIKey: AQASNKREKPRBEU-UHFFFAOYSA-M
• XLogP: 16.90
• TPSA: 144.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.53
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?

The IUPAC name of 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium (CID 157194131) is 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium.

What is the SMILES notation for 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?

The canonical SMILES for 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)c1cc(C(C)(C)O)cc(C(C)(C)O)c1.CCC(C)c1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?

The InChIKey is AQASNKREKPRBEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H26O2.C14H14.C10H14O.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-11(2)12-8-13(15(3,4)17)10-14(9-12)16(5,6)18;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;8-11,17-18H,7H2,1-6H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1.

What are the key properties of 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium?

2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium has a molecular weight of 1119.53 g/mol, XLogP of 16.90, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-butan-2-yl-5-(2-hydroxypropan-2-yl)phenyl]propan-2-ol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;triphenylsulfanium is sourced from PubChem (CID 157194131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).