2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate

C93H118F2O16S2 — CID 160769851

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 160769851) has the molecular formula C93H118F2O16S2 and a molecular weight of 1594.08 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 160769851
• Molecular Formula: C93H118F2O16S2
• Molecular Weight: 1594.08 g/mol
• Exact Mass: 1592.78
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1c2ccccc2C=Cc2ccccc21.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C24H28O2.C18H13S.C16H30O2.C14H16O4.C12H16O3.C9H16F2O5S/c1-6-23(2,3)22(25)26-24(4,5)21-19-13-9-7-11-17(19)15-16-18-12-8-10-14-20(18)21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h7-16,21H,6H2,1-5H3;1-13H;5-13H2,1-4H3;5-7H,4,8H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
• InChIKey: RZDZOHCEGCHIBF-UHFFFAOYSA-M
• XLogP: 23.58
• TPSA: 235.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.08
LogP ≤ 5	23.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate (CID 160769851) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1c2ccccc2C=Cc2ccccc21.CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc2c(c1)COC2=O.CCC1(OC(=O)C(C)(C)CC)CCCCCCC1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate?

The InChIKey is RZDZOHCEGCHIBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28O2.C18H13S.C16H30O2.C14H16O4.C12H16O3.C9H16F2O5S/c1-6-23(2,3)22(25)26-24(4,5)21-19-13-9-7-11-17(19)15-16-18-12-8-10-14-20(18)21;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-15(3,4)14(17)18-16(6-2)12-10-8-7-9-11-13-16;1-4-14(2,3)13(16)18-10-5-6-11-9(7-10)8-17-12(11)15;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h7-16,21H,6H2,1-5H3;1-13H;5-13H2,1-4H3;5-7H,4,8H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1.

What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate?

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1594.08 g/mol, XLogP of 23.58, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160769851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).