4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate

C81H110F2O13S2 — CID 159240002

About 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate

4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate (PubChem CID 159240002) has the molecular formula C81H110F2O13S2 and a molecular weight of 1393.89 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate
• PubChem CID: 159240002
• Molecular Formula: C81H110F2O13S2
• Molecular Weight: 1393.89 g/mol
• Exact Mass: 1392.74
• IUPAC Name: 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.CCCCCCCCCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C34H39O3S.C22H32O2.C15H26F2O7S.C10H14O/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-2-3-4-5-6-7-8-9-10-13(18)23-11-12-24-14(19)15(16,17)25(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;2-12H2,1H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q+1;;;/p-1
• InChIKey: KTYQPIQALZFUFM-UHFFFAOYSA-M
• XLogP: 20.15
• TPSA: 176.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.89
LogP ≤ 5	20.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate?

The IUPAC name of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate (CID 159240002) is 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate.

What is the SMILES notation for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate?

The canonical SMILES for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.CCCCCCCCCCC(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate?

The InChIKey is KTYQPIQALZFUFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39O3S.C22H32O2.C15H26F2O7S.C10H14O/c1-6-25(2)29-17-19-30(20-18-29)37-28(5)35-21-22-36-34-26(3)23-33(24-27(34)4)38(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-2-3-4-5-6-7-8-9-10-13(18)23-11-12-24-14(19)15(16,17)25(20,21)22;1-3-8(2)9-4-6-10(11)7-5-9/h7-20,23-25,28H,6,21-22H2,1-5H3;8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;2-12H2,1H3,(H,20,21,22);4-8,11H,3H2,1-2H3/q+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate?

4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate has a molecular weight of 1393.89 g/mol, XLogP of 20.15, 34 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;[4-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,1-difluoro-2-oxo-2-(2-undecanoyloxyethoxy)ethanesulfonate is sourced from PubChem (CID 159240002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).