3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C71H81F3INO12S2 — CID 167677431

IUPAC3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESC#Cc1ccc(N2C(=O)CC(C)(CC)C2=O)cc1.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
InChIInChI=1S/C18H13S.C16H18F3IO7S.C15H15NO2.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;1-4-11-6-8-12(9-7-11)16-13(17)10-15(3,5-2)14(16)18;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);1,6-9H,5,10H2,2-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyVAHOYTUZQQUBPG-UHFFFAOYSA-M
MW1388.46 g/mol
LogP17.55
Rot. Bonds15

About 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 167677431) has the molecular formula C71H81F3INO12S2 and a molecular weight of 1388.46 g/mol. Its IUPAC name is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID167677431
Molecular FormulaC71H81F3INO12S2
Molecular Weight1388.46 g/mol
Exact Mass1387.42
IUPAC Name3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESC#Cc1ccc(N2C(=O)CC(C)(CC)C2=O)cc1.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
InChIInChI=1S/C18H13S.C16H18F3IO7S.C15H15NO2.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;1-4-11-6-8-12(9-7-11)16-13(17)10-15(3,5-2)14(16)18;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);1,6-9H,5,10H2,2-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyVAHOYTUZQQUBPG-UHFFFAOYSA-M
XLogP17.55
TPSA193.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001388.46
LogP ≤ 517.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 167677431) is 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is C#Cc1ccc(N2C(=O)CC(C)(CC)C2=O)cc1.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;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is VAHOYTUZQQUBPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18F3IO7S.C15H15NO2.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;1-4-11-6-8-12(9-7-11)16-13(17)10-15(3,5-2)14(16)18;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);1,6-9H,5,10H2,2-3H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1388.46 g/mol, XLogP of 17.55, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-1-(4-ethynylphenyl)-3-methylpyrrolidine-2,5-dione;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 167677431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).