4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one

C16H15F3O4S2 — CID 174961712

IUPAC4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
SMILESCC(C)Sc1c(S(C)(=O)=O)c(-c2ccccc2)c(C(F)(F)F)oc1=O
InChIInChI=1S/C16H15F3O4S2/c1-9(2)24-12-13(25(3,21)22)11(10-7-5-4-6-8-10)14(16(17,18)19)23-15(12)20/h4-9H,1-3H3
InChIKeyFBGAVGYLOXXSJS-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.23
Rot. Bonds4

About 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one

4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one (PubChem CID 174961712) has the molecular formula C16H15F3O4S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one.

Molecular Properties

Compound Name4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
PubChem CID174961712
Molecular FormulaC16H15F3O4S2
Molecular Weight392.42 g/mol
Exact Mass392.04
IUPAC Name4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
SMILESCC(C)Sc1c(S(C)(=O)=O)c(-c2ccccc2)c(C(F)(F)F)oc1=O
InChIInChI=1S/C16H15F3O4S2/c1-9(2)24-12-13(25(3,21)22)11(10-7-5-4-6-8-10)14(16(17,18)19)23-15(12)20/h4-9H,1-3H3
InChIKeyFBGAVGYLOXXSJS-UHFFFAOYSA-N
XLogP4.23
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The IUPAC name of 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one (CID 174961712) is 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one.
What is the SMILES notation for 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The canonical SMILES for 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one is CC(C)Sc1c(S(C)(=O)=O)c(-c2ccccc2)c(C(F)(F)F)oc1=O.
What is the InChIKey of 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The InChIKey is FBGAVGYLOXXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S2/c1-9(2)24-12-13(25(3,21)22)11(10-7-5-4-6-8-10)14(16(17,18)19)23-15(12)20/h4-9H,1-3H3.
What are the key properties of 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one has a molecular weight of 392.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-phenyl-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one is sourced from PubChem (CID 174961712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).