3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite

C27H40FI2O4P — CID 87987036

IUPAC3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
SMILESCC(OP(C)(=O)F)C(C)(C)C.Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C
InChIInChI=1S/C20H24I2O2.C7H16FO2P/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6;1-6(7(2,3)4)10-11(5,8)9/h7-12H,1-6H3;6H,1-5H3
InChIKeyZLMFIVNWUPCOFD-UHFFFAOYSA-N
MW732.39 g/mol
LogP10.90
Rot. Bonds7

About 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite

3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite (PubChem CID 87987036) has the molecular formula C27H40FI2O4P and a molecular weight of 732.39 g/mol. Its IUPAC name is 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite.

Molecular Properties

Compound Name3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
PubChem CID87987036
Molecular FormulaC27H40FI2O4P
Molecular Weight732.39 g/mol
Exact Mass732.07
IUPAC Name3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
SMILESCC(OP(C)(=O)F)C(C)(C)C.Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C
InChIInChI=1S/C20H24I2O2.C7H16FO2P/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6;1-6(7(2,3)4)10-11(5,8)9/h7-12H,1-6H3;6H,1-5H3
InChIKeyZLMFIVNWUPCOFD-UHFFFAOYSA-N
XLogP10.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.39
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite?
The IUPAC name of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite (CID 87987036) is 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite.
What is the SMILES notation for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite?
The canonical SMILES for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite is CC(OP(C)(=O)F)C(C)(C)C.Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C.
What is the InChIKey of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite?
The InChIKey is ZLMFIVNWUPCOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24I2O2.C7H16FO2P/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6;1-6(7(2,3)4)10-11(5,8)9/h7-12H,1-6H3;6H,1-5H3.
What are the key properties of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite?
3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite has a molecular weight of 732.39 g/mol, XLogP of 10.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite is sourced from PubChem (CID 87987036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).