1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one

C17H15F3O4S — CID 19939314

IUPAC1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one
SMILESCC(O)(C(=O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyCWEPTNRCPXCXHJ-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.94
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one

1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one (PubChem CID 19939314) has the molecular formula C17H15F3O4S and a molecular weight of 372.36 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one
PubChem CID19939314
Molecular FormulaC17H15F3O4S
Molecular Weight372.36 g/mol
Exact Mass372.06
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one
SMILESCC(O)(C(=O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C17H15F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3
InChIKeyCWEPTNRCPXCXHJ-UHFFFAOYSA-N
XLogP2.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one (CID 19939314) is 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one is CC(O)(C(=O)Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one?
The InChIKey is CWEPTNRCPXCXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O4S/c1-16(22,17(18,19)20)15(21)11-12-7-9-14(10-8-12)25(23,24)13-5-3-2-4-6-13/h2-10,22H,11H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one?
1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one has a molecular weight of 372.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 19939314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).