bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium

C96H136F5IO19S3 — CID 159175490

IUPACbis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium
SMILESCC(C(=O)CO)C(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)(C)c1ccc([IH+])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1
InChIInChI=1S/C20H30O3.C16H24O3.C14H17F5O4S.C10H14I.C10H18O7S.2C10H14O.C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-3-9(2)10-4-6-11(7-5-10)23-8-12(15)13(16,17)14(18,19)24(20,21)22;1-10(2,3)8-4-6-9(11)7-5-8;1-7(9(12)6-11)8(2)10(13)17-4-3-5-18(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9;7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;4-7,9,12H,3,8H2,1-2H3,(H,20,21,22);4-7,11H,1-3H3;7-8,11H,3-6H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3;1-5,7H/q;;;+1;;;;/p-1
InChIKeyKMFKZGMTNYNTMU-UHFFFAOYSA-M
MW1912.22 g/mol
LogP18.45
Rot. Bonds32

About bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium

bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium (PubChem CID 159175490) has the molecular formula C96H136F5IO19S3 and a molecular weight of 1912.22 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium.

Molecular Properties

Compound Namebis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium
PubChem CID159175490
Molecular FormulaC96H136F5IO19S3
Molecular Weight1912.22 g/mol
Exact Mass1910.78
IUPAC Namebis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium
SMILESCC(C(=O)CO)C(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)(C)c1ccc([IH+])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1
InChIInChI=1S/C20H30O3.C16H24O3.C14H17F5O4S.C10H14I.C10H18O7S.2C10H14O.C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-3-9(2)10-4-6-11(7-5-10)23-8-12(15)13(16,17)14(18,19)24(20,21)22;1-10(2,3)8-4-6-9(11)7-5-8;1-7(9(12)6-11)8(2)10(13)17-4-3-5-18(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9;7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;4-7,9,12H,3,8H2,1-2H3,(H,20,21,22);4-7,11H,1-3H3;7-8,11H,3-6H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3;1-5,7H/q;;;+1;;;;/p-1
InChIKeyKMFKZGMTNYNTMU-UHFFFAOYSA-M
XLogP18.45
TPSA298.75 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001912.22
LogP ≤ 518.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium?
The IUPAC name of bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium (CID 159175490) is bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium.
What is the SMILES notation for bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium?
The canonical SMILES for bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium is CC(C(=O)CO)C(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)(C)c1ccc([IH+])cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCC(=O)OC(C)(C)C)cc1.CCC(C)c1ccc(OCC(=O)OC2(CC)CCCCC2)cc1.CCC(C)c1ccc(OCC(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.[SH2+]c1ccccc1.
What is the InChIKey of bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium?
The InChIKey is KMFKZGMTNYNTMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30O3.C16H24O3.C14H17F5O4S.C10H14I.C10H18O7S.2C10H14O.C6H6S/c1-4-16(3)17-9-11-18(12-10-17)22-15-19(21)23-20(5-2)13-7-6-8-14-20;1-6-12(2)13-7-9-14(10-8-13)18-11-15(17)19-16(3,4)5;1-3-9(2)10-4-6-11(7-5-10)23-8-12(15)13(16,17)14(18,19)24(20,21)22;1-10(2,3)8-4-6-9(11)7-5-8;1-7(9(12)6-11)8(2)10(13)17-4-3-5-18(14,15)16;2*1-3-8(2)9-4-6-10(11)7-5-9;7-6-4-2-1-3-5-6/h9-12,16H,4-8,13-15H2,1-3H3;7-10,12H,6,11H2,1-5H3;4-7,9,12H,3,8H2,1-2H3,(H,20,21,22);4-7,11H,1-3H3;7-8,11H,3-6H2,1-2H3,(H,14,15,16);2*4-8,11H,3H2,1-2H3;1-5,7H/q;;;+1;;;;/p-1.
What are the key properties of bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium?
bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium has a molecular weight of 1912.22 g/mol, XLogP of 18.45, 32 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butan-2-ylphenol);4-(4-butan-2-ylphenoxy)-1,1,2,2,3-pentafluorobutane-1-sulfonate;tert-butyl 2-(4-butan-2-ylphenoxy)acetate;(4-tert-butylphenyl)iodanium;(1-ethylcyclohexyl) 2-(4-butan-2-ylphenoxy)acetate;3-(5-hydroxy-2,3-dimethyl-4-oxopentanoyl)oxypropane-1-sulfonate;phenylsulfanium is sourced from PubChem (CID 159175490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).