4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one

C16H15F3O4S2 — CID 10293906

IUPAC4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
SMILESCC(C)Sc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)oc1=O
InChIInChI=1S/C16H15F3O4S2/c1-9(2)24-14-12(8-13(16(17,18)19)23-15(14)20)10-4-6-11(7-5-10)25(3,21)22/h4-9H,1-3H3
InChIKeyGVTPSRVIXJSFAB-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.23
Rot. Bonds4

About 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one

4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one (PubChem CID 10293906) has the molecular formula C16H15F3O4S2 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
PubChem CID10293906
Molecular FormulaC16H15F3O4S2
Molecular Weight392.42 g/mol
Exact Mass392.04
IUPAC Name4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one
SMILESCC(C)Sc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)oc1=O
InChIInChI=1S/C16H15F3O4S2/c1-9(2)24-14-12(8-13(16(17,18)19)23-15(14)20)10-4-6-11(7-5-10)25(3,21)22/h4-9H,1-3H3
InChIKeyGVTPSRVIXJSFAB-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-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The IUPAC name of 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one (CID 10293906) is 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one is CC(C)Sc1c(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)oc1=O.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
The InChIKey is GVTPSRVIXJSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S2/c1-9(2)24-14-12(8-13(16(17,18)19)23-15(14)20)10-4-6-11(7-5-10)25(3,21)22/h4-9H,1-3H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one?
4-(4-methylsulfonylphenyl)-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-(4-methylsulfonylphenyl)-3-propan-2-ylsulfanyl-6-(trifluoromethyl)pyran-2-one is sourced from PubChem (CID 10293906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).