(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C74H91F5I2O14S2 — CID 162102157

IUPAC(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)Oc1cc(O)cc(C(C)=O)c1.CCC(C)c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H27F5O7S.C18H13S.C14H18O4.C12H22O2.C10H12I2O/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-14(3,4)13(17)18-12-7-10(9(2)15)6-11(16)8-12;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)8-4-7(11)5-9(12)10(8)13/h11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;6-8,16H,5H2,1-4H3;5-9H2,1-4H3;4-6,13H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyZFALPSCVXMZVQL-UHFFFAOYSA-M
MW1617.46 g/mol
LogP20.00
Rot. Bonds17

About (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 162102157) has the molecular formula C74H91F5I2O14S2 and a molecular weight of 1617.46 g/mol. Its IUPAC name is (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID162102157
Molecular FormulaC74H91F5I2O14S2
Molecular Weight1617.46 g/mol
Exact Mass1616.39
IUPAC Name(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)Oc1cc(O)cc(C(C)=O)c1.CCC(C)c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H27F5O7S.C18H13S.C14H18O4.C12H22O2.C10H12I2O/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-14(3,4)13(17)18-12-7-10(9(2)15)6-11(16)8-12;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)8-4-7(11)5-9(12)10(8)13/h11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;6-8,16H,5H2,1-4H3;5-9H2,1-4H3;4-6,13H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyZFALPSCVXMZVQL-UHFFFAOYSA-M
XLogP20.00
TPSA219.93 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001617.46
LogP ≤ 520.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

Analyze (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 162102157) is (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)Oc1cc(O)cc(C(C)=O)c1.CCC(C)c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is ZFALPSCVXMZVQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F5O7S.C18H13S.C14H18O4.C12H22O2.C10H12I2O/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-14(3,4)13(17)18-12-7-10(9(2)15)6-11(16)8-12;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-6(2)8-4-7(11)5-9(12)10(8)13/h11-13H,4-10H2,1-3H3,(H,28,29,30);1-13H;6-8,16H,5H2,1-4H3;5-9H2,1-4H3;4-6,13H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
(3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1617.46 g/mol, XLogP of 20.00, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-5-hydroxyphenyl) 2,2-dimethylbutanoate;2-butan-2-yl-4,6-diiodophenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 162102157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).