ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide

C17H24O5S — CID 160560845

IUPACethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide
SMILESCC.CC1=C(CC(=O)C(C)C)COc2ccccc21.O=S(=O)=O
InChIInChI=1S/C15H18O2.C2H6.O3S/c1-10(2)14(16)8-12-9-17-15-7-5-4-6-13(15)11(12)3;1-2;1-4(2)3/h4-7,10H,8-9H2,1-3H3;1-2H3;
InChIKeyQZHBPQUVIYXUIG-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.49
Rot. Bonds3

About ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide

ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide (PubChem CID 160560845) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide.

Molecular Properties

Compound Nameethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide
PubChem CID160560845
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Nameethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide
SMILESCC.CC1=C(CC(=O)C(C)C)COc2ccccc21.O=S(=O)=O
InChIInChI=1S/C15H18O2.C2H6.O3S/c1-10(2)14(16)8-12-9-17-15-7-5-4-6-13(15)11(12)3;1-2;1-4(2)3/h4-7,10H,8-9H2,1-3H3;1-2H3;
InChIKeyQZHBPQUVIYXUIG-UHFFFAOYSA-N
XLogP3.49
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide?
The IUPAC name of ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide (CID 160560845) is ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide.
What is the SMILES notation for ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide?
The canonical SMILES for ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide is CC.CC1=C(CC(=O)C(C)C)COc2ccccc21.O=S(=O)=O.
What is the InChIKey of ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide?
The InChIKey is QZHBPQUVIYXUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C2H6.O3S/c1-10(2)14(16)8-12-9-17-15-7-5-4-6-13(15)11(12)3;1-2;1-4(2)3/h4-7,10H,8-9H2,1-3H3;1-2H3;.
What are the key properties of ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide?
ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide has a molecular weight of 340.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(4-methyl-2H-chromen-3-yl)butan-2-one;sulfur trioxide is sourced from PubChem (CID 160560845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).