potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide

C65H85Ac2F6KO18S4 — CID 158668854

IUPACpotassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide
SMILESCOC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCSCCO)cc1.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(O)CCc1ccc(OCCSCCO)cc1.[Ac].[Ac].[K+].[OH-]
InChIInChI=1S/2C14H17F3O3S.C14H20O4S.C13H18O4S.C10H12O3.2Ac.K.H2O/c2*15-14(16,17)13(19)6-3-11-1-4-12(5-2-11)20-8-10-21-9-7-18;1-17-14(16)7-4-12-2-5-13(6-3-12)18-9-11-19-10-8-15;14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;1-13-10(12)7-4-8-2-5-9(11)6-3-8;;;;/h2*1-2,4-5,18H,3,6-10H2;2-3,5-6,15H,4,7-11H2,1H3;1-2,4-5,14H,3,6-10H2,(H,15,16);2-3,5-6,11H,4,7H2,1H3;;;;1H2/q;;;;;;;+1;/p-1
InChIKeyADWADGNXHNTSBS-UHFFFAOYSA-M
MW1889.73 g/mol
LogP7.74
Rot. Bonds39

About potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide

potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide (PubChem CID 158668854) has the molecular formula C65H85Ac2F6KO18S4 and a molecular weight of 1889.73 g/mol. Its IUPAC name is potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide.

Molecular Properties

Compound Namepotassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide
PubChem CID158668854
Molecular FormulaC65H85Ac2F6KO18S4
Molecular Weight1889.73 g/mol
Exact Mass1888.47
IUPAC Namepotassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide
SMILESCOC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCSCCO)cc1.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(O)CCc1ccc(OCCSCCO)cc1.[Ac].[Ac].[K+].[OH-]
InChIInChI=1S/2C14H17F3O3S.C14H20O4S.C13H18O4S.C10H12O3.2Ac.K.H2O/c2*15-14(16,17)13(19)6-3-11-1-4-12(5-2-11)20-8-10-21-9-7-18;1-17-14(16)7-4-12-2-5-13(6-3-12)18-9-11-19-10-8-15;14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;1-13-10(12)7-4-8-2-5-9(11)6-3-8;;;;/h2*1-2,4-5,18H,3,6-10H2;2-3,5-6,15H,4,7-11H2,1H3;1-2,4-5,14H,3,6-10H2,(H,15,16);2-3,5-6,11H,4,7H2,1H3;;;;1H2/q;;;;;;;+1;/p-1
InChIKeyADWADGNXHNTSBS-UHFFFAOYSA-M
XLogP7.74
TPSA292.11 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001889.73
LogP ≤ 57.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide with MolForge

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Related Compounds

actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid
CID 22949876
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705

Frequently Asked Questions

What is the IUPAC name of potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide?
The IUPAC name of potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide (CID 158668854) is potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide.
What is the SMILES notation for potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide?
The canonical SMILES for potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide is COC(=O)CCc1ccc(O)cc1.COC(=O)CCc1ccc(OCCSCCO)cc1.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(CCc1ccc(OCCSCCO)cc1)C(F)(F)F.O=C(O)CCc1ccc(OCCSCCO)cc1.[Ac].[Ac].[K+].[OH-].
What is the InChIKey of potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide?
The InChIKey is ADWADGNXHNTSBS-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H17F3O3S.C14H20O4S.C13H18O4S.C10H12O3.2Ac.K.H2O/c2*15-14(16,17)13(19)6-3-11-1-4-12(5-2-11)20-8-10-21-9-7-18;1-17-14(16)7-4-12-2-5-13(6-3-12)18-9-11-19-10-8-15;14-7-9-18-10-8-17-12-4-1-11(2-5-12)3-6-13(15)16;1-13-10(12)7-4-8-2-5-9(11)6-3-8;;;;/h2*1-2,4-5,18H,3,6-10H2;2-3,5-6,15H,4,7-11H2,1H3;1-2,4-5,14H,3,6-10H2,(H,15,16);2-3,5-6,11H,4,7H2,1H3;;;;1H2/q;;;;;;;+1;/p-1.
What are the key properties of potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide?
potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide has a molecular weight of 1889.73 g/mol, XLogP of 7.74, 39 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;actinium;3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoic acid;methyl 3-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]propanoate;methyl 3-(4-hydroxyphenyl)propanoate;bis(1,1,1-trifluoro-4-[4-[2-(2-hydroxyethylsulfanyl)ethoxy]phenyl]butan-2-one);hydroxide is sourced from PubChem (CID 158668854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).