2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone

C24H18F6O5S — CID 22639168

IUPAC2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18F6O5S/c1-35-18-13-9-15(10-14-18)20(31)21(36(33,34)19-5-3-2-4-6-19)16-7-11-17(12-8-16)22(32,23(25,26)27)24(28,29)30/h2-14,21,32H,1H3
InChIKeyIFCTZYXBGSCFNL-UHFFFAOYSA-N
MW532.46 g/mol
LogP5.41
Rot. Bonds7

About 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone

2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone (PubChem CID 22639168) has the molecular formula C24H18F6O5S and a molecular weight of 532.46 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone
PubChem CID22639168
Molecular FormulaC24H18F6O5S
Molecular Weight532.46 g/mol
Exact Mass532.08
IUPAC Name2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H18F6O5S/c1-35-18-13-9-15(10-14-18)20(31)21(36(33,34)19-5-3-2-4-6-19)16-7-11-17(12-8-16)22(32,23(25,26)27)24(28,29)30/h2-14,21,32H,1H3
InChIKeyIFCTZYXBGSCFNL-UHFFFAOYSA-N
XLogP5.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone (CID 22639168) is 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is IFCTZYXBGSCFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6O5S/c1-35-18-13-9-15(10-14-18)20(31)21(36(33,34)19-5-3-2-4-6-19)16-7-11-17(12-8-16)22(32,23(25,26)27)24(28,29)30/h2-14,21,32H,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone?
2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 532.46 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 22639168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).