3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C91H123F3I2N2O22S4 — CID 161415562

About 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 161415562) has the molecular formula C91H123F3I2N2O22S4 and a molecular weight of 2036.05 g/mol. Its IUPAC name is 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 161415562
• Molecular Formula: C91H123F3I2N2O22S4
• Molecular Weight: 2036.05 g/mol
• Exact Mass: 2034.55
• IUPAC Name: 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC(C[NH+](C)C)C[NH+](C)C.CCC(C)(C)C(=O)OC1(C)CCCC1.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.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C13H28N2O2.C12H22O2.C10H14O.2C9H9IO5S/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;1-8-13(2,3)12(16)17-11(9-14(4)5)10-15(6)7;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;2*10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11H,8-10H2,1-7H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;2*1-3,6H,4-5H2,(H,12,13,14)/q;+1;;;;;/p-1
• InChIKey: VWAQGBCWDWLYAW-UHFFFAOYSA-M
• XLogP: 15.87
• TPSA: 358.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.05
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 161415562) is 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC(C[NH+](C)C)C[NH+](C)C.CCC(C)(C)C(=O)OC1(C)CCCC1.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.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is VWAQGBCWDWLYAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C13H28N2O2.C12H22O2.C10H14O.2C9H9IO5S/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;1-8-13(2,3)12(16)17-11(9-14(4)5)10-15(6)7;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;2*10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11H,8-10H2,1-7H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;2*1-3,6H,4-5H2,(H,12,13,14)/q;+1;;;;;/p-1.

What are the key properties of 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2036.05 g/mol, XLogP of 15.87, 28 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;[3-(dimethylazaniumyl)-2-(2,2-dimethylbutanoyloxy)propyl]-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;bis(2-(3-iodobenzoyl)oxyethanesulfonate);(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 161415562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).