tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate

C19H23IO6S — CID 139721222

IUPACtert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C19H23IO6S/c1-19(2,3)25-18(21)14-24-17-12-10-16(11-13-17)20(26-27(4,22)23)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyNCDHAJPJLSBTQZ-UHFFFAOYSA-N
MW506.36 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate

tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate (PubChem CID 139721222) has the molecular formula C19H23IO6S and a molecular weight of 506.36 g/mol. Its IUPAC name is tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
PubChem CID139721222
Molecular FormulaC19H23IO6S
Molecular Weight506.36 g/mol
Exact Mass506.03
IUPAC Nametert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1
InChIInChI=1S/C19H23IO6S/c1-19(2,3)25-18(21)14-24-17-12-10-16(11-13-17)20(26-27(4,22)23)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyNCDHAJPJLSBTQZ-UHFFFAOYSA-N
XLogP3.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] methanesulfonate
CID 142670569
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,2,2-trifluoroethanesulfonate
CID 18945801
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyl-λ3-iodanyl] ethanesulfonate
CID 139721225
tert-butyl 2-[4-[bis(2-methylphenyl)-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
CID 57058302
tert-butyl 2-[4-(trifluoromethylsulfonyloxy)phenoxy]acetate;3-methylbenzenethiol
CID 171928216
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate (CID 139721222) is tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(I(OS(C)(=O)=O)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate?
The InChIKey is NCDHAJPJLSBTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IO6S/c1-19(2,3)25-18(21)14-24-17-12-10-16(11-13-17)20(26-27(4,22)23)15-8-6-5-7-9-15/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate?
tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate has a molecular weight of 506.36 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[methylsulfonyloxy(phenyl)-λ3-iodanyl]phenoxy]acetate is sourced from PubChem (CID 139721222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).