4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C27H27F3O5S — CID 22949918

IUPAC4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F3O5S/c28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,13,16-20H2
InChIKeyCQIZRCFUHAQOFW-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.35
Rot. Bonds13

About 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 22949918) has the molecular formula C27H27F3O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID22949918
Molecular FormulaC27H27F3O5S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC Name4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESO=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C27H27F3O5S/c28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,13,16-20H2
InChIKeyCQIZRCFUHAQOFW-UHFFFAOYSA-N
XLogP5.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 22949918) is 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is O=C(CCc1ccc(OCCS(=O)(=O)CCOC(c2ccccc2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is CQIZRCFUHAQOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O5S/c28-27(29,30)25(31)16-13-21-11-14-24(15-12-21)34-17-19-36(32,33)20-18-35-26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,26H,13,16-20H2.
What are the key properties of 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 520.57 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-benzhydryloxyethylsulfonyl)ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 22949918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).