2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one

C16H11F3O4S — CID 67424419

IUPAC2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one
SMILESO=C1Cc2ccccc2OC1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)12-7-5-10(6-8-12)15-13(20)9-11-3-1-2-4-14(11)23-15/h1-8,15H,9H2
InChIKeyUAGIFPZXVAUAFB-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.23
Rot. Bonds2

About 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one

2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one (PubChem CID 67424419) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one
PubChem CID67424419
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one
SMILESO=C1Cc2ccccc2OC1c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)12-7-5-10(6-8-12)15-13(20)9-11-3-1-2-4-14(11)23-15/h1-8,15H,9H2
InChIKeyUAGIFPZXVAUAFB-UHFFFAOYSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one?
The IUPAC name of 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one (CID 67424419) is 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one.
What is the SMILES notation for 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one?
The canonical SMILES for 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one is O=C1Cc2ccccc2OC1c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one?
The InChIKey is UAGIFPZXVAUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)12-7-5-10(6-8-12)15-13(20)9-11-3-1-2-4-14(11)23-15/h1-8,15H,9H2.
What are the key properties of 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one?
2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one has a molecular weight of 356.32 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfonyl)phenyl]-4H-chromen-3-one is sourced from PubChem (CID 67424419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).