bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

C139H190F4O28S4 — CID 157115908

About bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)

bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (PubChem CID 157115908) has the molecular formula C139H190F4O28S4 and a molecular weight of 2513.28 g/mol. Its IUPAC name is bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• PubChem CID: 157115908
• Molecular Formula: C139H190F4O28S4
• Molecular Weight: 2513.28 g/mol
• Exact Mass: 2511.23
• IUPAC Name: bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)COC(=O)C1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C20H32O2.2C18H15S.2C12H16O3.C11H18O4.C10H16O4.2C9H16F2O5S/c2*1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-10(2,3)9(13)15-11(4)6-8(12)14-7-11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2*12-17H,5-11H2,1-4H3;2*1-15H;2*5-8,13H,4H2,1-3H3;5-7H2,1-4H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3,(H,13,14,15)/q;;2*+1;;;;;;/p-2
• InChIKey: AHKBBOIWASESGA-UHFFFAOYSA-L
• XLogP: 30.60
• TPSA: 417.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2513.28
LogP ≤ 5	30.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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': 'cyclooctane_1', '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 bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The IUPAC name of bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) (CID 157115908) is bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium).

What is the SMILES notation for bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The canonical SMILES for bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)COC(=O)C1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1COC(=O)C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

The InChIKey is AHKBBOIWASESGA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H32O2.2C18H15S.2C12H16O3.C11H18O4.C10H16O4.2C9H16F2O5S/c2*1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-10(2,3)9(13)15-11(4)6-8(12)14-7-11;1-4-10(2,3)9(12)14-7-5-8(11)13-6-7;2*1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h2*12-17H,5-11H2,1-4H3;2*1-15H;2*5-8,13H,4H2,1-3H3;5-7H2,1-4H3;7H,4-6H2,1-3H3;2*6H,5H2,1-4H3,(H,13,14,15)/q;;2*+1;;;;;;/p-2.

What are the key properties of bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)?

bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) has a molecular weight of 2513.28 g/mol, XLogP of 30.60, 36 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);bis((4-hydroxyphenyl) 2,2-dimethylbutanoate);(3-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 157115908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).