6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C146H208F2O26S2 — CID 157211703

About 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 157211703) has the molecular formula C146H208F2O26S2 and a molecular weight of 2481.37 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 157211703
• Molecular Formula: C146H208F2O26S2
• Molecular Weight: 2481.37 g/mol
• Exact Mass: 2479.44
• IUPAC Name: 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C(C)(C)C)CCCC1.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)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CCCCC1OC(=O)C2.CCC(C)(C)C(=O)OC12CCOCC1OC(=O)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc2cc(O)ccc2c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H30F2O7S.2C20H32O2.C18H13S.C15H28O2.C14H22O4.C14H16O.C13H20O5.C12H16O3/c1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;2*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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-4-13(2,3)12(16)18-14-8-6-5-7-10(14)17-11(15)9-14;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-12(2,3)11(15)18-13-5-6-16-8-9(13)17-10(14)7-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,5-11H2,1-4H3,(H,25,26,27);2*12-17H,5-11H2,1-4H3;1-13H;7-11H2,1-6H3;10H,4-9H2,1-3H3;4-10,15H,3H2,1-2H3;9H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3/q;;;+1;;;;;/p-1
• InChIKey: ARYPXMJCOFLECQ-UHFFFAOYSA-M
• XLogP: 33.89
• TPSA: 369.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2481.37
LogP ≤ 5	33.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 157211703) is 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C(C)(C)C)CCCC1.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)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CCCCC1OC(=O)C2.CCC(C)(C)C(=O)OC12CCOCC1OC(=O)C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)c1ccc2cc(O)ccc2c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is ARYPXMJCOFLECQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30F2O7S.2C20H32O2.C18H13S.C15H28O2.C14H22O4.C14H16O.C13H20O5.C12H16O3/c1-5-17(3,4)15(23)29-19-9-13-6-14(10-19)8-18(7-13,11-19)16(24)28-12(2)20(21,22)30(25,26)27;2*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;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-7-14(5,6)12(16)17-15(13(2,3)4)10-8-9-11-15;1-4-13(2,3)12(16)18-14-8-6-5-7-10(14)17-11(15)9-14;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-4-12(2,3)11(15)18-13-5-6-16-8-9(13)17-10(14)7-13;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10/h12-14H,5-11H2,1-4H3,(H,25,26,27);2*12-17H,5-11H2,1-4H3;1-13H;7-11H2,1-6H3;10H,4-9H2,1-3H3;4-10,15H,3H2,1-2H3;9H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3/q;;;+1;;;;;/p-1.

What are the key properties of 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2481.37 g/mol, XLogP of 33.89, 30 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-ylnaphthalen-2-ol;(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;bis((4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate);(4-hydroxyphenyl) 2,2-dimethylbutanoate;(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2,2-dimethylbutanoate;(2-oxo-4,5,7,7a-tetrahydro-3H-furo[2,3-c]pyran-3a-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 157211703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).