4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

C76H94F3NO12S2 — CID 167712146

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESC#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C(C)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)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C14H26O2.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;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyZZTMVYAJKNNJHV-UHFFFAOYSA-M
MW1334.71 g/mol
LogP17.71
Rot. Bonds15

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 167712146) has the molecular formula C76H94F3NO12S2 and a molecular weight of 1334.71 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID167712146
Molecular FormulaC76H94F3NO12S2
Molecular Weight1334.71 g/mol
Exact Mass1333.62
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
SMILESC#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C(C)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)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C14H26O2.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;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyZZTMVYAJKNNJHV-UHFFFAOYSA-M
XLogP17.71
TPSA193.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.71
LogP ≤ 517.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate (CID 167712146) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is C#Cc1ccc(N2C(=O)C(C)C(C)C2=O)cc1.CCC(C)(C)C(=O)OC1(C(C)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)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is ZZTMVYAJKNNJHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C14H13NO2.C14H26O2.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;1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(15)17;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;1,5-10H,2-3H3;11H,6-10H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate?
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1334.71 g/mol, XLogP of 17.71, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1-(4-ethynylphenyl)-3,4-dimethylpyrrolidine-2,5-dione;5-phenyldibenzothiophen-5-ium;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 167712146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).