4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

C93H141F3O15S4 — CID 158030259

About 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (PubChem CID 158030259) has the molecular formula C93H141F3O15S4 and a molecular weight of 1684.40 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
• PubChem CID: 158030259
• Molecular Formula: C93H141F3O15S4
• Molecular Weight: 1684.40 g/mol
• Exact Mass: 1682.91
• IUPAC Name: 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1
• InChI: InChI=1S/C11H16O.C11H16.C10H14O3S.2C10H20O2.2C10H14O.C9H15F3O5S.2C6H6S/c1-4-9(2)10-5-7-11(12-3)8-6-10;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h5-9H,4H2,1-3H3;5-8,10H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*7H2,1-6H3;2*4-8,11H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H
• InChIKey: FHCCZHHFENRDNJ-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 242.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.40
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The IUPAC name of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (CID 158030259) is 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

What is the SMILES notation for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The canonical SMILES for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC)cc1.CCC(C)c1ccc(S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1.[SH2+]c1ccccc1.

What is the InChIKey of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

The InChIKey is FHCCZHHFENRDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C11H16.C10H14O3S.2C10H20O2.2C10H14O.C9H15F3O5S.2C6H6S/c1-4-9(2)10-5-7-11(12-3)8-6-10;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;2*1-7-10(5,6)8(11)12-9(2,3)4;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;2*7-6-4-2-1-3-5-6/h5-9H,4H2,1-3H3;5-8,10H,4H2,1-3H3;4-8H,3H2,1-2H3,(H,11,12,13);2*7H2,1-6H3;2*4-8,11H,3H2,1-2H3;6-7H,3-5H2,1-2H3,(H,14,15,16);2*1-5,7H.

What are the key properties of 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?

4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate has a molecular weight of 1684.40 g/mol, XLogP of 23.72, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylbenzenesulfonate;1-butan-2-yl-4-methoxybenzene;1-butan-2-yl-4-methylbenzene;bis(4-butan-2-ylphenol);bis(tert-butyl 2,2-dimethylbutanoate);phenylsulfanium;1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is sourced from PubChem (CID 158030259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).