4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C87H118F3I2O18S3- — CID 158020028

IUPAC4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C17H32O2.C13H24O2.C10H14O.C9H8I2O6S/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;1-9-15(3,4)14(18)19-13-10-16(5,6)12(2)17(7,8)11-13;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;12-13H,9-11H2,1-8H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;3-4,12H,1-2H2,(H,14,15,16)/q;+1;;;;/p-2
InChIKeyFFYGXDGVLQAEJO-UHFFFAOYSA-L
MW1858.89 g/mol
LogP21.77
Rot. Bonds20

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158020028) has the molecular formula C87H118F3I2O18S3- and a molecular weight of 1858.89 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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID158020028
Molecular FormulaC87H118F3I2O18S3-
Molecular Weight1858.89 g/mol
Exact Mass1857.55
IUPAC Name4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C17H32O2.C13H24O2.C10H14O.C9H8I2O6S/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;1-9-15(3,4)14(18)19-13-10-16(5,6)12(2)17(7,8)11-13;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;12-13H,9-11H2,1-8H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;3-4,12H,1-2H2,(H,14,15,16)/q;+1;;;;/p-2
InChIKeyFFYGXDGVLQAEJO-UHFFFAOYSA-L
XLogP21.77
TPSA286.36 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.89
LogP ≤ 521.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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'}

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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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158020028) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.CCC(C)c1ccc(O)cc1.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1O.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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is FFYGXDGVLQAEJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C17H32O2.C13H24O2.C10H14O.C9H8I2O6S/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;1-9-15(3,4)14(18)19-13-10-16(5,6)12(2)17(7,8)11-13;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;12-13H,9-11H2,1-8H3;5-10H2,1-4H3;4-8,11H,3H2,1-2H3;3-4,12H,1-2H2,(H,14,15,16)/q;+1;;;;/p-2.
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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1858.89 g/mol, XLogP of 21.77, 20 rotatable bonds, 2 hydrogen bond donors, and 18 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;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158020028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).