butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

C125H167F3O19S4 — CID 157120521

About butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate

butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 157120521) has the molecular formula C125H167F3O19S4 and a molecular weight of 2158.95 g/mol. Its IUPAC name is butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
• PubChem CID: 157120521
• Molecular Formula: C125H167F3O19S4
• Molecular Weight: 2158.95 g/mol
• Exact Mass: 2157.09
• IUPAC Name: butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C24H25O3S.C22H23OS.C15H22O3.2C13H24O2.2C10H14O.C10H14.C7H8O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;4-17H,1-3H3;7-11H,6H2,1-5H3;2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10);(H,5,6,7)/q2*+1;;;;;;;;/p-2
• InChIKey: UVDNJTACKZMOCS-UHFFFAOYSA-L
• XLogP: 33.32
• TPSA: 287.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.95
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?

The IUPAC name of butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate (CID 157120521) is butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate.

What is the SMILES notation for butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?

The canonical SMILES for butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?

The InChIKey is UVDNJTACKZMOCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25O3S.C22H23OS.C15H22O3.2C13H24O2.2C10H14O.C10H14.C7H8O3S.CHF3O3S/c1-24(2,3)27-23(25)18-26-19-14-16-22(17-15-19)28(20-10-6-4-7-11-20)21-12-8-5-9-13-21;1-22(2,3)23-18-14-16-21(17-15-18)24(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;4-17H,1-3H3;7-11H,6H2,1-5H3;2*5-10H2,1-4H3;2*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10);(H,5,6,7)/q2*+1;;;;;;;;/p-2.

What are the key properties of butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate?

butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 2158.95 g/mol, XLogP of 33.32, 28 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 157120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).