2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)

C160H164O20S4 — CID 160543654

About 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)

2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium) (PubChem CID 160543654) has the molecular formula C160H164O20S4 and a molecular weight of 2535.32 g/mol. Its IUPAC name is 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)
• PubChem CID: 160543654
• Molecular Formula: C160H164O20S4
• Molecular Weight: 2535.32 g/mol
• Exact Mass: 2533.07
• IUPAC Name: 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COC(=O)c2cccc(S(=O)(=O)[O-])c2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc2cc(OC(=O)c3ccccc3S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C32H34O3.C21H20O5S.C19H20O7S.2C18H15S.2C10H14O/c2*1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-14(2)15-8-9-17-13-18(11-10-16(17)12-15)26-21(22)19-6-4-5-7-20(19)27(23,24)25;1-3-13(2)14-7-9-16(10-8-14)26-18(20)12-25-19(21)15-5-4-6-17(11-15)27(22,23)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*5-21,24-25H,4,22-23H2,1-3H3;4-14H,3H2,1-2H3,(H,23,24,25);4-11,13H,3,12H2,1-2H3,(H,22,23,24);2*1-15H;2*4-8,11H,3H2,1-2H3/q;;;;2*+1;;/p-2
• InChIKey: QXCZZNQERUQNQT-UHFFFAOYSA-L
• XLogP: 39.43
• TPSA: 289.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2535.32
LogP ≤ 5	39.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium) (CID 160543654) is 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium) is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)COC(=O)c2cccc(S(=O)(=O)[O-])c2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc2cc(OC(=O)c3ccccc3S(=O)(=O)[O-])ccc2c1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)?

The InChIKey is QXCZZNQERUQNQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H34O3.C21H20O5S.C19H20O7S.2C18H15S.2C10H14O/c2*1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-3-14(2)15-8-9-17-13-18(11-10-16(17)12-15)26-21(22)19-6-4-5-7-20(19)27(23,24)25;1-3-13(2)14-7-9-16(10-8-14)26-18(20)12-25-19(21)15-5-4-6-17(11-15)27(22,23)24;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-3-8(2)9-4-6-10(11)7-5-9/h2*5-21,24-25H,4,22-23H2,1-3H3;4-14H,3H2,1-2H3,(H,23,24,25);4-11,13H,3,12H2,1-2H3,(H,22,23,24);2*1-15H;2*4-8,11H,3H2,1-2H3/q;;;;2*+1;;/p-2.

What are the key properties of 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium)?

2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium) has a molecular weight of 2535.32 g/mol, XLogP of 39.43, 44 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-butan-2-ylnaphthalen-2-yl)oxycarbonylbenzenesulfonate;bis(4-butan-2-ylphenol);bis(2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene);3-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]carbonylbenzenesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 160543654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).