2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate

C70H90F2O15S2 — CID 157297621

About 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate

2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (PubChem CID 157297621) has the molecular formula C70H90F2O15S2 and a molecular weight of 1273.60 g/mol. Its IUPAC name is 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
• PubChem CID: 157297621
• Molecular Formula: C70H90F2O15S2
• Molecular Weight: 1273.60 g/mol
• Exact Mass: 1272.57
• IUPAC Name: 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(F)(F)CS(=O)(=O)[O-]
• InChI: InChI=1S/C24H25O2S.C17H24O2.C13H18O5.C12H16O3.C4H8F2O3S/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-4(5,6)3-10(7,8)9/h5-18H,4H2,1-3H3;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;2-3H2,1H3,(H,7,8,9)/q+1;;;;/p-1
• InChIKey: BBNFMEMTKKXYRV-UHFFFAOYSA-M
• XLogP: 14.91
• TPSA: 218.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.60
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?

The IUPAC name of 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (CID 157297621) is 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(F)(F)CS(=O)(=O)[O-].

What is the InChIKey of 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?

The InChIKey is BBNFMEMTKKXYRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O2S.C17H24O2.C13H18O5.C12H16O3.C4H8F2O3S/c1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-2-4(5,6)3-10(7,8)9/h5-18H,4H2,1-3H3;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;2-3H2,1H3,(H,7,8,9)/q+1;;;;/p-1.

What are the key properties of 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?

2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate has a molecular weight of 1273.60 g/mol, XLogP of 14.91, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluorobutane-1-sulfonate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 157297621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).