3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

About 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158846102) has the molecular formula C74H91F3INO13S2 and a molecular weight of 1450.57 g/mol. Its IUPAC name is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name	3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID	158846102
Molecular Formula	C74H91F3INO13S2
Molecular Weight	1450.57 g/mol
Exact Mass	1449.49
IUPAC Name	3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILES	C=CC1(OC(=O)C(C)(C)CC)C=CCC1.CCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChI	InChI=1S/C20H29F3O7S.C18H13S.C13H16INO3.C13H20O2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-7,16H,4H2,1-3H3,(H,15,17,18);6-7,9H,2,5,8,10H2,1,3-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKey	IYVVDVATIDNFSB-UHFFFAOYSA-M
XLogP	17.89
TPSA	222.73 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.57
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158846102) is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is C=CC1(OC(=O)C(C)(C)CC)C=CCC1.CCC(C)(C)C(=O)NC(=O)c1cc(I)ccc1O.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is IYVVDVATIDNFSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C13H16INO3.C13H20O2.C10H14O/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(18)15-11(17)9-7-8(14)5-6-10(9)16;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-7,16H,4H2,1-3H3,(H,15,17,18);6-7,9H,2,5,8,10H2,1,3-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

Where does this data come from?

All data for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-5-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethenylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158846102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).