4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

C78H104F3I3O15S2 — CID 165096400

IUPAC4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I
InChIInChI=1S/C26H29O3S.C20H34O4.C12H22O2.C10H6F3I3O5S.C10H14O/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;1-3-8(2)9-4-6-10(11)7-5-9/h5-18H,4,19-20H2,1-3H3;11-12H2,1-10H3;5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyXOXQVCGGVGVDHH-UHFFFAOYSA-M
MW1783.51 g/mol
LogP19.98
Rot. Bonds24

About 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 165096400) has the molecular formula C78H104F3I3O15S2 and a molecular weight of 1783.51 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

Compound Name4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
PubChem CID165096400
Molecular FormulaC78H104F3I3O15S2
Molecular Weight1783.51 g/mol
Exact Mass1782.39
IUPAC Name4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I
InChIInChI=1S/C26H29O3S.C20H34O4.C12H22O2.C10H6F3I3O5S.C10H14O/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;1-3-8(2)9-4-6-10(11)7-5-9/h5-18H,4,19-20H2,1-3H3;11-12H2,1-10H3;5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyXOXQVCGGVGVDHH-UHFFFAOYSA-M
XLogP19.98
TPSA218.16 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.51
LogP ≤ 519.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-Fluorophenyl)methyl 4-[2,2,2-trifluoro-1-(4-hydroxyphenyl)-1-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]ethyl]benzoate
CID 89946351
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-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
Bis(bis(4-tert-butylphenyl)iodanium);diphenyliodanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate;3-hydroxy-2-methoxy-1,2-diphenylpropan-1-one;1-(4-hydroxyphenyl)ethanone;methanesulfonate;4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;hexafluorophosphate
CID 157581523
4-Butan-2-ylphenol;2-[12-(4-butan-2-ylphenoxy)dodecoxy]-1,1-difluoro-2-oxoethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
CID 157773321
[4-[2-(2,2-Dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
CID 158338026
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2-(adamantane-1-carbonyloxy)ethanesulfonate;bis(diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium);diphenyl-[4-[2-(2,3,6-triiodobenzoyl)oxypropan-2-yl]phenyl]sulfanium;2-hydroxy-2-methylpropanoate
CID 158490093
4-Butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 159895714
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
CID 160192506
[4-(4-Butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
CID 160526001
[2-(4-Butan-2-ylbenzoyl)oxy-1,1-difluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1-[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl]oxypropan-2-ol;tert-butyl 2,2-dimethylbutanoate;(4-phenylphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160669904
Bis(4-tert-butylphenyl)iodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis(1,1,3,3,3-pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonate);tris(4-tert-butylphenyl)sulfanium;tris(4-methylphenyl)sulfanium
CID 161079031

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?
The IUPAC name of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (CID 165096400) is 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.
What is the SMILES notation for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?
The canonical SMILES for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.
What is the InChIKey of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?
The InChIKey is XOXQVCGGVGVDHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C20H34O4.C12H22O2.C10H6F3I3O5S.C10H14O/c1-4-26(2,3)25(27)29-20-19-28-21-15-17-24(18-16-21)30(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16;1-3-8(2)9-4-6-10(11)7-5-9/h5-18H,4,19-20H2,1-3H3;11-12H2,1-10H3;5-9H2,1-4H3;1-2,7H,3H2,(H,18,19,20);4-8,11H,3H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?
4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 1783.51 g/mol, XLogP of 19.98, 24 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;(1-methylcyclopentyl) 2,2-dimethylbutanoate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 165096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).