(3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C89H126F2O16S2 — CID 158129766

About (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium

(3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158129766) has the molecular formula C89H126F2O16S2 and a molecular weight of 1554.10 g/mol. Its IUPAC name is (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158129766
• Molecular Formula: C89H126F2O16S2
• Molecular Weight: 1554.10 g/mol
• Exact Mass: 1552.85
• IUPAC Name: (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)C(C)OC(=O)C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)c(C(C)=O)c1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H32O2.C18H15S.C15H24O.C14H18O4.C13H22O4.C9H16F2O5S/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;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-5-14(3,4)13(17)18-10-6-7-12(16)11(8-10)9(2)15;1-7-12(4,5)11(15)17-13(6)8(2)10(14)16-9(13)3;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;8-12H,6-7H2,1-5H3;6-8,16H,5H2,1-4H3;8-9H,7H2,1-6H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1
• InChIKey: FSPXOGXHAWAYRU-UHFFFAOYSA-M
• XLogP: 21.10
• TPSA: 235.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.10
LogP ≤ 5	21.10
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': '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 (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158129766) is (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

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

The canonical SMILES for (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1(C)C(C)OC(=O)C1C.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)Oc1ccc(O)c(C(C)=O)c1.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is FSPXOGXHAWAYRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H32O2.C18H15S.C15H24O.C14H18O4.C13H22O4.C9H16F2O5S/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;1-6-12(3)13-8-10-14(11-9-13)16-15(4,5)7-2;1-5-14(3,4)13(17)18-10-6-7-12(16)11(8-10)9(2)15;1-7-12(4,5)11(15)17-13(6)8(2)10(14)16-9(13)3;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h12-17H,5-11H2,1-4H3;1-15H;8-12H,6-7H2,1-5H3;6-8,16H,5H2,1-4H3;8-9H,7H2,1-6H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;;/p-1.

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

(3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1554.10 g/mol, XLogP of 21.10, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetyl-4-hydroxyphenyl) 2,2-dimethylbutanoate;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;(2,3,4-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158129766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).