butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate

C121H182F4O21S4 — CID 158811987

About butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate

butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate (PubChem CID 158811987) has the molecular formula C121H182F4O21S4 and a molecular weight of 2177.03 g/mol. Its IUPAC name is butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
• PubChem CID: 158811987
• Molecular Formula: C121H182F4O21S4
• Molecular Weight: 2177.03 g/mol
• Exact Mass: 2175.20
• IUPAC Name: butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccccc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/2C20H17OS.C15H22O2.C14H20O2.2C10H16F2O7S.C10H14O.C10H14.12CH4/c2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;2*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;/h2*1-12,21H,13-14H2;7-10,12H,6H2,1-5H3;6-11H,5H2,1-4H3;2*4-6H2,1-3H3,(H,15,16,17);4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2
• InChIKey: IUUOQHUCCAVGPE-UHFFFAOYSA-L
• XLogP: 33.33
• TPSA: 332.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.03
LogP ≤ 5	33.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The IUPAC name of butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate (CID 158811987) is butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate.

What is the SMILES notation for butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The canonical SMILES for butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC(C)c1ccccc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

The InChIKey is IUUOQHUCCAVGPE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H17OS.C15H22O2.C14H20O2.2C10H16F2O7S.C10H14O.C10H14.12CH4/c2*21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;2*1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10;;;;;;;;;;;;/h2*1-12,21H,13-14H2;7-10,12H,6H2,1-5H3;6-11H,5H2,1-4H3;2*4-6H2,1-3H3,(H,15,16,17);4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;12*1H4/q2*+1;;;;;;;;;;;;;;;;;;/p-2.

What are the key properties of butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate?

butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate has a molecular weight of 2177.03 g/mol, XLogP of 33.33, 32 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;4-butan-2-ylphenol;bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158811987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).