3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate

C77H92F8I2O22S4-4 — CID 165010223

IUPAC3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate
SMILESCC(=O)Oc1c(I)cc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(=O)[O-])cc1I.CC(C)C(C)C(OS(=O)(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)c1cc(C(C)C)c(S(=O)(=O)OCC(F)(F)C(=O)[O-])c(C(C)C)c1.O=C([O-])C(F)(F)COS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H38F2O5S.C18H14F2I2O7S.C18H26F2O5S.C14H18F2O5S/c28-27(29,26(30)31)18-34-35(32,33)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-9-3-5-12(6-4-9)30(26,27)29-16(18(19,20)17(24)25)11-7-13(21)15(14(22)8-11)28-10(2)23;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(23,24)25-9-18(19,20)17(21)22;1-9(2)10(3)12(14(15,16)13(17)18)21-22(19,20)11-7-5-4-6-8-11/h16-17,19-21H,1-15,18H2,(H,30,31);3-8,16H,1-2H3,(H,24,25);7-8,10-12H,9H2,1-6H3,(H,21,22);4-10,12H,1-3H3,(H,17,18)/p-4
InChIKeyJOYWQHCLGVQLBU-UHFFFAOYSA-J
MW1903.62 g/mol
LogP13.47
Rot. Bonds30

About 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate

3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate (PubChem CID 165010223) has the molecular formula C77H92F8I2O22S4-4 and a molecular weight of 1903.62 g/mol. Its IUPAC name is 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate.

Molecular Properties

Compound Name3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate
PubChem CID165010223
Molecular FormulaC77H92F8I2O22S4-4
Molecular Weight1903.62 g/mol
Exact Mass1902.29
IUPAC Name3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate
SMILESCC(=O)Oc1c(I)cc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(=O)[O-])cc1I.CC(C)C(C)C(OS(=O)(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)c1cc(C(C)C)c(S(=O)(=O)OCC(F)(F)C(=O)[O-])c(C(C)C)c1.O=C([O-])C(F)(F)COS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C27H38F2O5S.C18H14F2I2O7S.C18H26F2O5S.C14H18F2O5S/c28-27(29,26(30)31)18-34-35(32,33)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-9-3-5-12(6-4-9)30(26,27)29-16(18(19,20)17(24)25)11-7-13(21)15(14(22)8-11)28-10(2)23;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(23,24)25-9-18(19,20)17(21)22;1-9(2)10(3)12(14(15,16)13(17)18)21-22(19,20)11-7-5-4-6-8-11/h16-17,19-21H,1-15,18H2,(H,30,31);3-8,16H,1-2H3,(H,24,25);7-8,10-12H,9H2,1-6H3,(H,21,22);4-10,12H,1-3H3,(H,17,18)/p-4
InChIKeyJOYWQHCLGVQLBU-UHFFFAOYSA-J
XLogP13.47
TPSA360.30 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.62
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate?
The IUPAC name of 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate (CID 165010223) is 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate.
What is the SMILES notation for 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate?
The canonical SMILES for 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate is CC(=O)Oc1c(I)cc(C(OS(=O)(=O)c2ccc(C)cc2)C(F)(F)C(=O)[O-])cc1I.CC(C)C(C)C(OS(=O)(=O)c1ccccc1)C(F)(F)C(=O)[O-].CC(C)c1cc(C(C)C)c(S(=O)(=O)OCC(F)(F)C(=O)[O-])c(C(C)C)c1.O=C([O-])C(F)(F)COS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate?
The InChIKey is JOYWQHCLGVQLBU-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H38F2O5S.C18H14F2I2O7S.C18H26F2O5S.C14H18F2O5S/c28-27(29,26(30)31)18-34-35(32,33)25-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(25)21-14-8-3-9-15-21;1-9-3-5-12(6-4-9)30(26,27)29-16(18(19,20)17(24)25)11-7-13(21)15(14(22)8-11)28-10(2)23;1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(23,24)25-9-18(19,20)17(21)22;1-9(2)10(3)12(14(15,16)13(17)18)21-22(19,20)11-7-5-4-6-8-11/h16-17,19-21H,1-15,18H2,(H,30,31);3-8,16H,1-2H3,(H,24,25);7-8,10-12H,9H2,1-6H3,(H,21,22);4-10,12H,1-3H3,(H,17,18)/p-4.
What are the key properties of 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate?
3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate has a molecular weight of 1903.62 g/mol, XLogP of 13.47, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate;3-(benzenesulfonyloxy)-2,2-difluoro-4,5-dimethylhexanoate;2,2-difluoro-3-(2,4,6-tricyclohexylphenyl)sulfonyloxypropanoate;2,2-difluoro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyloxypropanoate is sourced from PubChem (CID 165010223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).