bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate

C73H122F2O12S2 — CID 158164953

About bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate

bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate (PubChem CID 158164953) has the molecular formula C73H122F2O12S2 and a molecular weight of 1293.90 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate
• PubChem CID: 158164953
• Molecular Formula: C73H122F2O12S2
• Molecular Weight: 1293.90 g/mol
• Exact Mass: 1292.83
• IUPAC Name: bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C18H23OS.C17H24O2.C10H16F2O7S.2C10H14O.8CH4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-12(2)17(18)19-13(3)15-10-9-14-7-5-6-8-16(14)11-15;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;9-13H,4-8H2,1-3H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1
• InChIKey: FWSOEVNBOURARR-UHFFFAOYSA-M
• XLogP: 20.55
• TPSA: 185.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.90
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate?

The IUPAC name of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate (CID 158164953) is bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate.

What is the SMILES notation for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate?

The canonical SMILES for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C)c1ccc2c(c1)CCCC2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate?

The InChIKey is FWSOEVNBOURARR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C17H24O2.C10H16F2O7S.2C10H14O.8CH4/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-4-12(2)17(18)19-13(3)15-10-9-14-7-5-6-8-16(14)11-15;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;2*1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h4-5,8-11H,2-3,6-7,12-14H2,1H3;9-13H,4-8H2,1-3H3;4-6H2,1-3H3,(H,15,16,17);2*4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1.

What are the key properties of bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate?

bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate has a molecular weight of 1293.90 g/mol, XLogP of 20.55, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;methane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 158164953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).