[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate

C20H22F2O6S — CID 18798624

IUPAC[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)OCC(O)(COC(=O)C(C)C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2O6S/c1-13(2)19(23)27-11-20(24,17-9-6-15(21)10-18(17)22)12-28-29(25,26)16-7-4-14(3)5-8-16/h4-10,13,24H,11-12H2,1-3H3
InChIKeyCPASYSBGZHCVLJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.07
Rot. Bonds8

About [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate

[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate (PubChem CID 18798624) has the molecular formula C20H22F2O6S and a molecular weight of 428.45 g/mol. Its IUPAC name is [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
PubChem CID18798624
Molecular FormulaC20H22F2O6S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Name[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
SMILESCc1ccc(S(=O)(=O)OCC(O)(COC(=O)C(C)C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2O6S/c1-13(2)19(23)27-11-20(24,17-9-6-15(21)10-18(17)22)12-28-29(25,26)16-7-4-14(3)5-8-16/h4-10,13,24H,11-12H2,1-3H3
InChIKeyCPASYSBGZHCVLJ-UHFFFAOYSA-N
XLogP3.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3,3-Difluoro-2-(4-methylphenyl)sulfonyloxy-1-phenylprop-2-enyl] acetate
CID 132564563
(R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl benzenesulfonate
CID 166174414
3-Hydroxy-3-phenylbutyl 4-methylbenzenesulfonate
CID 53474285
(S)-2-(2,4-difluorophenyl)-1-isobutyryloxy-3-methanesulfonyloxy-2-propanol
CID 11279597
1,3-Diisobutyryloxy-2-(2,4-difluorophenyl)-2-propanol
CID 11290869
Ethyl 2,2-dimethyl-3-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propanoate
CID 11676924
(S)-2-(2,4-difluorophenyl)-1-acetoxy-3-methanesulfonyloxy-2-propanol
CID 15463466
[2-(2,4-Difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] 2-methylpropanoate
CID 18798616
[2-(2,4-Difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] acetate
CID 18798623
[2-(2,4-Difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] butanoate
CID 18798627
[2-(2,4-Difluorophenyl)-2-hydroxy-3-methylsulfonyloxypropyl] propanoate
CID 18798634
[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate
CID 53732750

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate?
The IUPAC name of [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate (CID 18798624) is [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate.
What is the SMILES notation for [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate?
The canonical SMILES for [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate is Cc1ccc(S(=O)(=O)OCC(O)(COC(=O)C(C)C)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate?
The InChIKey is CPASYSBGZHCVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O6S/c1-13(2)19(23)27-11-20(24,17-9-6-15(21)10-18(17)22)12-28-29(25,26)16-7-4-14(3)5-8-16/h4-10,13,24H,11-12H2,1-3H3.
What are the key properties of [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate?
[2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate has a molecular weight of 428.45 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluorophenyl)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl] 2-methylpropanoate is sourced from PubChem (CID 18798624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).