methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate

C66H79F43IO13S- — CID 159625060

IUPACmethyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate
SMILESCCC(C)(CC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(C)(CS(C)(C)[I-]OC)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19F15O2.C18H21F13O4.C17H17F15O4.C10H22IO3S/c1-3-12(13-7-5-4-6-8-13)9-11(2)14(37)38-10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36;1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;1-4-8(10(34)35-3)5-7(2)9(33)36-6-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32;1-7-10(2,9(12)13-3)8-15(5,6)11-14-4/h4-8,11-12H,3,9-10H2,1-2H3;9H,5-8H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H2,1-6H3/q;;;-1
InChIKeyNBUACTVFQFWGAO-UHFFFAOYSA-N
MW2056.23 g/mol
LogP19.73
Rot. Bonds42

About methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate

methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate (PubChem CID 159625060) has the molecular formula C66H79F43IO13S- and a molecular weight of 2056.23 g/mol. Its IUPAC name is methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate
PubChem CID159625060
Molecular FormulaC66H79F43IO13S-
Molecular Weight2056.23 g/mol
Exact Mass2055.36
IUPAC Namemethyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate
SMILESCCC(C)(CC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(C)(CS(C)(C)[I-]OC)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H19F15O2.C18H21F13O4.C17H17F15O4.C10H22IO3S/c1-3-12(13-7-5-4-6-8-13)9-11(2)14(37)38-10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36;1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;1-4-8(10(34)35-3)5-7(2)9(33)36-6-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32;1-7-10(2,9(12)13-3)8-15(5,6)11-14-4/h4-8,11-12H,3,9-10H2,1-2H3;9H,5-8H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H2,1-6H3/q;;;-1
InChIKeyNBUACTVFQFWGAO-UHFFFAOYSA-N
XLogP19.73
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002056.23
LogP ≤ 519.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate?
The IUPAC name of methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate (CID 159625060) is methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate.
What is the SMILES notation for methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate?
The canonical SMILES for methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate is CCC(C)(CC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(C)(CS(C)(C)[I-]OC)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OC.CCC(CC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate?
The InChIKey is NBUACTVFQFWGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F15O2.C18H21F13O4.C17H17F15O4.C10H22IO3S/c1-3-12(13-7-5-4-6-8-13)9-11(2)14(37)38-10-15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)36;1-5-12(3,11(33)34-4)8-9(2)10(32)35-7-6-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31;1-4-8(10(34)35-3)5-7(2)9(33)36-6-11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32;1-7-10(2,9(12)13-3)8-15(5,6)11-14-4/h4-8,11-12H,3,9-10H2,1-2H3;9H,5-8H2,1-4H3;7-8H,4-6H2,1-3H3;7-8H2,1-6H3/q;;;-1.
What are the key properties of methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate?
methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate has a molecular weight of 2056.23 g/mol, XLogP of 19.73, 42 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[methoxyiodanuidyl(dimethyl)-λ4-sulfanyl]methyl]-2-methylbutanoate;1-O-methyl 5-O-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) 2-ethyl-4-methylpentanedioate;1-O-methyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-ethyl-2,4-dimethylpentanedioate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-methyl-4-phenylhexanoate is sourced from PubChem (CID 159625060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).