methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate

C22H21F6IO5S — CID 89323031

IUPACmethyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccc(CI)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F6IO5S/c1-12(2)6-18(20(30)33-3)16-7-15(8-17(9-16)34-35(31,32)22(26,27)28)13-4-5-14(11-29)19(10-13)21(23,24)25/h4-5,7-10,12,18H,6,11H2,1-3H3
InChIKeyIOKYTFJGZFWNJY-UHFFFAOYSA-N
MW638.36 g/mol
LogP6.84
Rot. Bonds8

About methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate

methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate (PubChem CID 89323031) has the molecular formula C22H21F6IO5S and a molecular weight of 638.36 g/mol. Its IUPAC name is methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate
PubChem CID89323031
Molecular FormulaC22H21F6IO5S
Molecular Weight638.36 g/mol
Exact Mass638.01
IUPAC Namemethyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccc(CI)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H21F6IO5S/c1-12(2)6-18(20(30)33-3)16-7-15(8-17(9-16)34-35(31,32)22(26,27)28)13-4-5-14(11-29)19(10-13)21(23,24)25/h4-5,7-10,12,18H,6,11H2,1-3H3
InChIKeyIOKYTFJGZFWNJY-UHFFFAOYSA-N
XLogP6.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.36
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,5-difluorophenyl)phenyl]-4-methylpentanoate
CID 59004736
methyl 2-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 59004790
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 76587707
2-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004794
methyl 4-methyl-2-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 66698265
(2S)-2-[3,5-bis[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 52939724
ethyl 2-[3-isocyano-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
CID 87552934
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]pentanoic acid
CID 74440806
2-[3-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 59004709
3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]phenyl]-5-methylhexan-2-one
CID 59004721
methyl 2-[[(2S)-4-methyl-2-[[4-[4-(trifluoromethylsulfonyloxy)phenyl]benzoyl]amino]pentanoyl]amino]pentanoate
CID 58795442
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate (CID 89323031) is methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate is COC(=O)C(CC(C)C)c1cc(OS(=O)(=O)C(F)(F)F)cc(-c2ccc(CI)c(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate?
The InChIKey is IOKYTFJGZFWNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6IO5S/c1-12(2)6-18(20(30)33-3)16-7-15(8-17(9-16)34-35(31,32)22(26,27)28)13-4-5-14(11-29)19(10-13)21(23,24)25/h4-5,7-10,12,18H,6,11H2,1-3H3.
What are the key properties of methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate?
methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate has a molecular weight of 638.36 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(iodomethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethylsulfonyloxy)phenyl]-4-methylpentanoate is sourced from PubChem (CID 89323031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).