1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C96H122F3I2NO15S2 — CID 162079122

IUPAC1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.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)OCCOC(=O)c1cc(I)cc(I)c1N.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C17H24O2.C16H24O.C15H19I2NO4.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;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-10,13H,4-6,11-12H2,1-3H3;7-8H,4-6,18H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
InChIKeyZCCFKQRNKHETRH-UHFFFAOYSA-M
MW1904.96 g/mol
LogP24.92
Rot. Bonds24

About 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 162079122) has the molecular formula C96H122F3I2NO15S2 and a molecular weight of 1904.96 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID162079122
Molecular FormulaC96H122F3I2NO15S2
Molecular Weight1904.96 g/mol
Exact Mass1903.63
IUPAC Name1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.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)OCCOC(=O)c1cc(I)cc(I)c1N.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C18H13S.C17H24O2.C16H24O.C15H19I2NO4.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;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-10,13H,4-6,11-12H2,1-3H3;7-8H,4-6,18H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1
InChIKeyZCCFKQRNKHETRH-UHFFFAOYSA-M
XLogP24.92
TPSA244.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.96
LogP ≤ 524.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157239676
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 157815469
2-[3-(2,2-Dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;4-(2-methylbutan-2-yl)aniline;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159026993
4-Butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl 3,5-diacetamido-2,4,6-triiodobenzoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159151989
3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-4-hydroxy-2-iodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 159900712
1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;N-(2,2-dimethylbutanoyl)-2-hydroxy-3,5-diiodobenzamide;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 160949131
2-[2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 161527167

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 162079122) is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.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)OCCOC(=O)c1cc(I)cc(I)c1N.CCC(C)c1ccc(OC2(C)CCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is ZCCFKQRNKHETRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C17H24O2.C16H24O.C15H19I2NO4.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;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-4-15(2,3)14(20)22-6-5-21-13(19)10-7-9(16)8-11(17)12(10)18;1-3-8(2)9-5-4-6-10(11)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;5-7,10-11H,4,8-9,12-13H2,1-3H3;7-10,13H,4-6,11-12H2,1-3H3;7-8H,4-6,18H2,1-3H3;4-8,11H,3H2,1-2H3/q;+1;;;;/p-1.
What are the key properties of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1904.96 g/mol, XLogP of 24.92, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 162079122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).