4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C146H176F2O18S4 — CID 161061211

About 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 161061211) has the molecular formula C146H176F2O18S4 and a molecular weight of 2385.26 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 161061211
• Molecular Formula: C146H176F2O18S4
• Molecular Weight: 2385.26 g/mol
• Exact Mass: 2383.17
• IUPAC Name: 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2C4CCC(C4)C32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H38O2.C22H32O2.2C18H15S.C17H18O5S.C14H14.C12H16O3.C10H14O.C9H16F2O5S/c1-5-16(4)17-8-10-21(11-9-17)27-26(15(2)3)28-23-14-20-13-22(23)25-19-7-6-18(12-19)24(20)25;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;2*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;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;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/h8-11,15-16,18-20,22-26H,5-7,12-14H2,1-4H3;5-8,15-18,21H,4,9-14H2,1-3H3;2*1-15H;4-12H,3H2,1-2H3,(H,19,20,21);3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q;;2*+1;;;;;/p-2
• InChIKey: UDKNBQRXQOAANW-UHFFFAOYSA-L
• XLogP: 36.50
• TPSA: 270.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2385.26
LogP ≤ 5	36.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 161061211) is 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccccc2S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(OC)C23CC4CC(CC(C4)C2)C3)cc1.CCC(C)c1ccc(OC(OC2CC3CC2C2C4CCC(C4)C32)C(C)C)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is UDKNBQRXQOAANW-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38O2.C22H32O2.2C18H15S.C17H18O5S.C14H14.C12H16O3.C10H14O.C9H16F2O5S/c1-5-16(4)17-8-10-21(11-9-17)27-26(15(2)3)28-23-14-20-13-22(23)25-19-7-6-18(12-19)24(20)25;1-4-15(2)19-5-7-20(8-6-19)24-21(23-3)22-12-16-9-17(13-22)11-18(10-16)14-22;2*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;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;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/h8-11,15-16,18-20,22-26H,5-7,12-14H2,1-4H3;5-8,15-18,21H,4,9-14H2,1-3H3;2*1-15H;4-12H,3H2,1-2H3,(H,19,20,21);3-10H,1-2H3;5-8,13H,4H2,1-3H3;4-8,11H,3H2,1-2H3;6H,5H2,1-4H3,(H,13,14,15)/q;;2*+1;;;;;/p-2.

What are the key properties of 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2385.26 g/mol, XLogP of 36.50, 34 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonate;1-[(4-butan-2-ylphenoxy)-methoxymethyl]adamantane;4-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 161061211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).