4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium

C100H140F2O14S2 — CID 159242647

About 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium

4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium (PubChem CID 159242647) has the molecular formula C100H140F2O14S2 and a molecular weight of 1668.34 g/mol. Its IUPAC name is 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium
• PubChem CID: 159242647
• Molecular Formula: C100H140F2O14S2
• Molecular Weight: 1668.34 g/mol
• Exact Mass: 1666.97
• IUPAC Name: 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC2CC3CCC2C3)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC(C)C)c(O)c1.CCC(C)c1ccc(OC(OC2CCCCC2)C(C)(C)C)c(O)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H34O3.C19H32O3.C19H28O2.C18H15S.C13H18F2O4S.C10H14O2/c1-6-15(2)16-12-13-19(18(22)14-16)24-20(21(3,4)5)23-17-10-8-7-9-11-17;1-8-14(4)15-9-10-17(16(20)11-15)22-18(21-13(2)3)12-19(5,6)7;1-4-13(2)16-7-9-18(10-8-16)20-14(3)21-19-12-15-5-6-17(19)11-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2)11-5-7-12(8-6-11)19-10(3)13(14,15)20(16,17)18;1-3-7(2)8-4-5-9(11)10(12)6-8/h12-15,17,20,22H,6-11H2,1-5H3;9-11,13-14,18,20H,8,12H2,1-7H3;7-10,13-15,17,19H,4-6,11-12H2,1-3H3;1-15H;5-10H,4H2,1-3H3,(H,16,17,18);4-7,11-12H,3H2,1-2H3/q;;;+1;;/p-1
• InChIKey: KUHBAGBYKKTEEW-UHFFFAOYSA-M
• XLogP: 27.11
• TPSA: 202.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.34
LogP ≤ 5	27.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium (CID 159242647) is 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium is CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC2CC3CCC2C3)cc1.CCC(C)c1ccc(OC(CC(C)(C)C)OC(C)C)c(O)c1.CCC(C)c1ccc(OC(OC2CCCCC2)C(C)(C)C)c(O)c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

The InChIKey is KUHBAGBYKKTEEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O3.C19H32O3.C19H28O2.C18H15S.C13H18F2O4S.C10H14O2/c1-6-15(2)16-12-13-19(18(22)14-16)24-20(21(3,4)5)23-17-10-8-7-9-11-17;1-8-14(4)15-9-10-17(16(20)11-15)22-18(21-13(2)3)12-19(5,6)7;1-4-13(2)16-7-9-18(10-8-16)20-14(3)21-19-12-15-5-6-17(19)11-15;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9(2)11-5-7-12(8-6-11)19-10(3)13(14,15)20(16,17)18;1-3-7(2)8-4-5-9(11)10(12)6-8/h12-15,17,20,22H,6-11H2,1-5H3;9-11,13-14,18,20H,8,12H2,1-7H3;7-10,13-15,17,19H,4-6,11-12H2,1-3H3;1-15H;5-10H,4H2,1-3H3,(H,16,17,18);4-7,11-12H,3H2,1-2H3/q;;;+1;;/p-1.

What are the key properties of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium?

4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium has a molecular weight of 1668.34 g/mol, XLogP of 27.11, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-cyclohexyloxy-2,2-dimethylpropoxy)phenol;5-butan-2-yl-2-(3,3-dimethyl-1-propan-2-yloxybutoxy)phenol;2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonate;2-[1-(4-butan-2-ylphenoxy)ethoxy]bicyclo[2.2.1]heptane;triphenylsulfanium is sourced from PubChem (CID 159242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).