[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate

C27H23F6IO6S — CID 141255264

IUPAC[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)cc1I
InChIInChI=1S/C27H23F6IO6S/c1-3-4-18-13-19(25(36,26(28,29)30)27(31,32)33)8-12-23(18)40-24-11-7-17(14-21(24)34)22(35)15-39-41(37,38)20-9-5-16(2)6-10-20/h5-14,36H,3-4,15H2,1-2H3
InChIKeyRHMNCOMYJDJRJJ-UHFFFAOYSA-N
MW716.43 g/mol
LogP7.24
Rot. Bonds10

About [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 141255264) has the molecular formula C27H23F6IO6S and a molecular weight of 716.43 g/mol. Its IUPAC name is [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID141255264
Molecular FormulaC27H23F6IO6S
Molecular Weight716.43 g/mol
Exact Mass716.02
IUPAC Name[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)cc1I
InChIInChI=1S/C27H23F6IO6S/c1-3-4-18-13-19(25(36,26(28,29)30)27(31,32)33)8-12-23(18)40-24-11-7-17(14-21(24)34)22(35)15-39-41(37,38)20-9-5-16(2)6-10-20/h5-14,36H,3-4,15H2,1-2H3
InChIKeyRHMNCOMYJDJRJJ-UHFFFAOYSA-N
XLogP7.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.43
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methoxyphenyl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 141255269
[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
CID 139248913
3-[[3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]phenyl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 59200936
3-[[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-5-iodo-4-pyridinyl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione
CID 59200892
[3-chloro-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enyl] 4-methylbenzenesulfonate
CID 85346417
[4-bromo-2-[2-(4-methylphenyl)sulfonyloxyacetyl]phenyl] acetate;1,1,1-triiodoethane
CID 91572079
3-[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylphenyl]-2-oxoethyl]-5-methyl-5-(4-propan-2-yloxyphenyl)imidazolidine-2,4-dione
CID 72529513
(2,3,4,5,6-pentafluorophenyl) 2-(4-methylphenyl)sulfonyloxyacetate
CID 137375214
ethyl 3-iodo-4-[(2S)-2-(4-methylphenyl)sulfonyloxyhexoxy]benzoate
CID 101184663
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
trimethylsilyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 88550534

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 141255264) is [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccc(C(=O)COS(=O)(=O)c2ccc(C)cc2)cc1I.
What is the InChIKey of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is RHMNCOMYJDJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6IO6S/c1-3-4-18-13-19(25(36,26(28,29)30)27(31,32)33)8-12-23(18)40-24-11-7-17(14-21(24)34)22(35)15-39-41(37,38)20-9-5-16(2)6-10-20/h5-14,36H,3-4,15H2,1-2H3.
What are the key properties of [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 716.43 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-3-iodophenyl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 141255264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).