[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate

C36H32F6O10S2 — CID 90783008

IUPAC[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate
SMILESCCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)OC(=O)COc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C36H32F6O10S2/c1-3-53(46,47)27-11-5-22(6-12-27)17-24-18-25(35(37,38)39)9-15-30(24)50-20-32(43)52-33(44)21-51-31-16-10-26(36(40,41)42)19-29(31)34(45)23-7-13-28(14-8-23)54(48,49)4-2/h5-16,18-19,34,45H,3-4,17,20-21H2,1-2H3
InChIKeyQETIXORMKRXTFB-UHFFFAOYSA-N
MW802.76 g/mol
LogP6.51
Rot. Bonds14

About [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate

[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate (PubChem CID 90783008) has the molecular formula C36H32F6O10S2 and a molecular weight of 802.76 g/mol. Its IUPAC name is [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate
PubChem CID90783008
Molecular FormulaC36H32F6O10S2
Molecular Weight802.76 g/mol
Exact Mass802.13
IUPAC Name[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate
SMILESCCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)OC(=O)COc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1
InChIInChI=1S/C36H32F6O10S2/c1-3-53(46,47)27-11-5-22(6-12-27)17-24-18-25(35(37,38)39)9-15-30(24)50-20-32(43)52-33(44)21-51-31-16-10-26(36(40,41)42)19-29(31)34(45)23-7-13-28(14-8-23)54(48,49)4-2/h5-16,18-19,34,45H,3-4,17,20-21H2,1-2H3
InChIKeyQETIXORMKRXTFB-UHFFFAOYSA-N
XLogP6.51
TPSA150.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.76
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate (CID 90783008) is [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate is CCS(=O)(=O)c1ccc(Cc2cc(C(F)(F)F)ccc2OCC(=O)OC(=O)COc2ccc(C(F)(F)F)cc2C(O)c2ccc(S(=O)(=O)CC)cc2)cc1.
What is the InChIKey of [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate?
The InChIKey is QETIXORMKRXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O10S2/c1-3-53(46,47)27-11-5-22(6-12-27)17-24-18-25(35(37,38)39)9-15-30(24)50-20-32(43)52-33(44)21-51-31-16-10-26(36(40,41)42)19-29(31)34(45)23-7-13-28(14-8-23)54(48,49)4-2/h5-16,18-19,34,45H,3-4,17,20-21H2,1-2H3.
What are the key properties of [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate?
[2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate has a molecular weight of 802.76 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-ethylsulfonylphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenoxy]acetyl] 2-[2-[(4-ethylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 90783008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).