4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C124H149O15S3+ — CID 157240387

About 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium

4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 157240387) has the molecular formula C124H149O15S3+ and a molecular weight of 1975.74 g/mol. Its IUPAC name is 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• PubChem CID: 157240387
• Molecular Formula: C124H149O15S3+
• Molecular Weight: 1975.74 g/mol
• Exact Mass: 1974.01
• IUPAC Name: 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium
• SMILES: CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC)cc1.CCC(C)c1ccc(OC(OC(C)(C)C)C(C)(C)c2ccccc2)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H34O2.C18H13S.C18H15S.C17H18O5S.C14H22O3.C13H20O2.C10H14O2.C10H14O/c1-8-18(2)19-14-16-21(17-15-19)25-22(26-23(3,4)5)24(6,7)20-12-10-9-11-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-5-10(3)12-7-8-14(13(15)9-12)17-11(4)16-6-2;1-5-10(2)12-6-8-13(9-7-12)15-11(3)14-4;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9/h9-18,22H,8H2,1-7H3;1-13H;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);7-11,15H,5-6H2,1-4H3;6-11H,5H2,1-4H3;4-7,11-12H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;2*+1;;;;;/p-1
• InChIKey: AVDHIPKZBCNUCT-UHFFFAOYSA-M
• XLogP: 33.29
• TPSA: 219.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.74
LogP ≤ 5	33.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'phenol_ester', '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-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

The IUPAC name of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 157240387) is 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

What is the SMILES notation for 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

The canonical SMILES for 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CCC(C)c1ccc(O)c(O)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC)cc1.CCC(C)c1ccc(OC(OC(C)(C)C)C(C)(C)c2ccccc2)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

The InChIKey is AVDHIPKZBCNUCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34O2.C18H13S.C18H15S.C17H18O5S.C14H22O3.C13H20O2.C10H14O2.C10H14O/c1-8-18(2)19-14-16-21(17-15-19)25-22(26-23(3,4)5)24(6,7)20-12-10-9-11-13-20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-12(2)13-8-10-14(11-9-13)22-17(18)15-6-4-5-7-16(15)23(19,20)21;1-5-10(3)12-7-8-14(13(15)9-12)17-11(4)16-6-2;1-5-10(2)12-6-8-13(9-7-12)15-11(3)14-4;1-3-7(2)8-4-5-9(11)10(12)6-8;1-3-8(2)9-4-6-10(11)7-5-9/h9-18,22H,8H2,1-7H3;1-13H;1-15H;4-12H,3H2,1-2H3,(H,19,20,21);7-11,15H,5-6H2,1-4H3;6-11H,5H2,1-4H3;4-7,11-12H,3H2,1-2H3;4-8,11H,3H2,1-2H3/q;2*+1;;;;;/p-1.

What are the key properties of 4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium?

4-butan-2-ylbenzene-1,2-diol;5-butan-2-yl-2-(1-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 1975.74 g/mol, XLogP of 33.29, 31 rotatable bonds, 4 hydrogen bond donors, and 15 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-ethoxyethoxy)phenol;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 157240387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).