[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone

C36H26F6O5S — CID 122449578

IUPAC[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H26F6O5S/c1-23-8-10-25(11-9-23)34(35(37,38)39,36(40,41)42)26-12-14-28(15-13-26)47-29-18-21-32(31(22-29)33(43)24-6-4-3-5-7-24)48(44,45)30-19-16-27(46-2)17-20-30/h3-22H,1-2H3
InChIKeyOJQBUYQTEALLKS-UHFFFAOYSA-N
MW684.65 g/mol
LogP9.27
Rot. Bonds9

About [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone

[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone (PubChem CID 122449578) has the molecular formula C36H26F6O5S and a molecular weight of 684.65 g/mol. Its IUPAC name is [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone
PubChem CID122449578
Molecular FormulaC36H26F6O5S
Molecular Weight684.65 g/mol
Exact Mass684.14
IUPAC Name[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C36H26F6O5S/c1-23-8-10-25(11-9-23)34(35(37,38)39,36(40,41)42)26-12-14-28(15-13-26)47-29-18-21-32(31(22-29)33(43)24-6-4-3-5-7-24)48(44,45)30-19-16-27(46-2)17-20-30/h3-22H,1-2H3
InChIKeyOJQBUYQTEALLKS-UHFFFAOYSA-N
XLogP9.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone?
The IUPAC name of [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone (CID 122449578) is [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone.
What is the SMILES notation for [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone?
The canonical SMILES for [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone is COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone?
The InChIKey is OJQBUYQTEALLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F6O5S/c1-23-8-10-25(11-9-23)34(35(37,38)39,36(40,41)42)26-12-14-28(15-13-26)47-29-18-21-32(31(22-29)33(43)24-6-4-3-5-7-24)48(44,45)30-19-16-27(46-2)17-20-30/h3-22H,1-2H3.
What are the key properties of [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone?
[5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone has a molecular weight of 684.65 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]-2-(4-methoxyphenyl)sulfonylphenyl]-phenylmethanone is sourced from PubChem (CID 122449578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).