3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C69H82F3I2NO13S2 — CID 159900712

About 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159900712) has the molecular formula C69H82F3I2NO13S2 and a molecular weight of 1508.34 g/mol. Its IUPAC name is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159900712
• Molecular Formula: C69H82F3I2NO13S2
• Molecular Weight: 1508.34 g/mol
• Exact Mass: 1507.33
• IUPAC Name: 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)NC(=O)c1ccc(O)cc1I.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H13S.C16H18F3IO7S.C13H16INO3.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-4-13(2,3)12(18)15-11(17)9-6-5-8(16)7-10(9)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-7,16H,4H2,1-3H3,(H,15,17,18);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
• InChIKey: NVXNSNGSBIQZSI-UHFFFAOYSA-M
• XLogP: 17.89
• TPSA: 222.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.34
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159900712) is 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)NC(=O)c1ccc(O)cc1I.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is NVXNSNGSBIQZSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18F3IO7S.C13H16INO3.C12H22O2.C10H14O/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-4-13(2,3)12(18)15-11(17)9-6-5-8(16)7-10(9)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-7,16H,4H2,1-3H3,(H,15,17,18);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1508.34 g/mol, XLogP of 17.89, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159900712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).