4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

C30H33F3O4S — CID 18319146

IUPAC4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(c1ccc(C)cc1)(c1ccc(C)cc1)S(=O)(=O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H33F3O4S/c1-4-19-29(25-12-5-22(2)6-13-25,26-14-7-23(3)8-15-26)38(35,36)21-20-37-27-16-9-24(10-17-27)11-18-28(34)30(31,32)33/h5-10,12-17H,4,11,18-21H2,1-3H3
InChIKeyVYRZFBRLRZXWRR-UHFFFAOYSA-N
MW546.65 g/mol
LogP6.90
Rot. Bonds12

About 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one

4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (PubChem CID 18319146) has the molecular formula C30H33F3O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
PubChem CID18319146
Molecular FormulaC30H33F3O4S
Molecular Weight546.65 g/mol
Exact Mass546.21
IUPAC Name4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
SMILESCCCC(c1ccc(C)cc1)(c1ccc(C)cc1)S(=O)(=O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H33F3O4S/c1-4-19-29(25-12-5-22(2)6-13-25,26-14-7-23(3)8-15-26)38(35,36)21-20-37-27-16-9-24(10-17-27)11-18-28(34)30(31,32)33/h5-10,12-17H,4,11,18-21H2,1-3H3
InChIKeyVYRZFBRLRZXWRR-UHFFFAOYSA-N
XLogP6.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The IUPAC name of 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one (CID 18319146) is 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The canonical SMILES for 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is CCCC(c1ccc(C)cc1)(c1ccc(C)cc1)S(=O)(=O)CCOc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
The InChIKey is VYRZFBRLRZXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O4S/c1-4-19-29(25-12-5-22(2)6-13-25,26-14-7-23(3)8-15-26)38(35,36)21-20-37-27-16-9-24(10-17-27)11-18-28(34)30(31,32)33/h5-10,12-17H,4,11,18-21H2,1-3H3.
What are the key properties of 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one?
4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one has a molecular weight of 546.65 g/mol, XLogP of 6.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1,1-bis(4-methylphenyl)butylsulfonyl]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 18319146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).