zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C89H111F2O18S3Zn+ — CID 158607738

About zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium

zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158607738) has the molecular formula C89H111F2O18S3Zn+ and a molecular weight of 1668.44 g/mol. Its IUPAC name is zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158607738
• Molecular Formula: C89H111F2O18S3Zn+
• Molecular Weight: 1668.44 g/mol
• Exact Mass: 1665.62
• IUPAC Name: zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc2sc(=O)oc2c1.O=C([O-])c1cccc2ccccc12.[Zn+2].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H32O2.C18H15S.C13H14O4S.C12H16O3.C11H8O2.C9H16F2O5S.C6H12O2.Zn/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)11(14)16-8-5-6-10-9(7-8)17-12(15)18-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-15H;5-7H,4H2,1-3H3;5-8,13H,4H2,1-3H3;1-7H,(H,12,13);6H,5H2,1-4H3,(H,13,14,15);4H2,1-3H3,(H,7,8);/q;+1;;;;;;+2/p-2
• InChIKey: HWLDWPDRJANOEV-UHFFFAOYSA-L
• XLogP: 19.73
• TPSA: 290.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.44
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158607738) is zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc2sc(=O)oc2c1.O=C([O-])c1cccc2ccccc12.[Zn+2].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is HWLDWPDRJANOEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H32O2.C18H15S.C13H14O4S.C12H16O3.C11H8O2.C9H16F2O5S.C6H12O2.Zn/c1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)11(14)16-8-5-6-10-9(7-8)17-12(15)18-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15;1-4-6(2,3)5(7)8;/h12-17H,5-11H2,1-4H3;1-15H;5-7H,4H2,1-3H3;5-8,13H,4H2,1-3H3;1-7H,(H,12,13);6H,5H2,1-4H3,(H,13,14,15);4H2,1-3H3,(H,7,8);/q;+1;;;;;;+2/p-2.

What are the key properties of zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1668.44 g/mol, XLogP of 19.73, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2,2-dimethylbutanoic acid;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;naphthalene-1-carboxylate;(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158607738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).