ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one

C16H21F3O4S — CID 143024445

IUPACethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one
SMILESCC.CC(CC(=O)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C14H15F3O4S.C2H6/c1-8(5-12(18)14(15,16)17)11-7-10(22(2,19)20)6-9-3-4-21-13(9)11;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyOVHKBAPLUPAQBG-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.68
Rot. Bonds4

About ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one

ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one (PubChem CID 143024445) has the molecular formula C16H21F3O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one
PubChem CID143024445
Molecular FormulaC16H21F3O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Nameethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one
SMILESCC.CC(CC(=O)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2
InChIInChI=1S/C14H15F3O4S.C2H6/c1-8(5-12(18)14(15,16)17)11-7-10(22(2,19)20)6-9-3-4-21-13(9)11;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyOVHKBAPLUPAQBG-UHFFFAOYSA-N
XLogP3.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one?
The IUPAC name of ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one (CID 143024445) is ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one.
What is the SMILES notation for ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one?
The canonical SMILES for ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one is CC.CC(CC(=O)C(F)(F)F)c1cc(S(C)(=O)=O)cc2c1OCC2.
What is the InChIKey of ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one?
The InChIKey is OVHKBAPLUPAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4S.C2H6/c1-8(5-12(18)14(15,16)17)11-7-10(22(2,19)20)6-9-3-4-21-13(9)11;1-2/h6-8H,3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one?
ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one has a molecular weight of 366.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-4-(5-methylsulfonyl-2,3-dihydro-1-benzofuran-7-yl)pentan-2-one is sourced from PubChem (CID 143024445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).