1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one

C16H16O3S — CID 114939084

IUPAC1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C16H16O3S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyVORWNPHGUOQBRA-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.55
Rot. Bonds3

About 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one

1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one (PubChem CID 114939084) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
PubChem CID114939084
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O
InChIInChI=1S/C16H16O3S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyVORWNPHGUOQBRA-UHFFFAOYSA-N
XLogP2.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one (CID 114939084) is 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one is CC(C(=O)c1ccc2c3c(cccc13)CC2)S(C)(=O)=O.
What is the InChIKey of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is VORWNPHGUOQBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-10(20(2,18)19)16(17)14-9-8-12-7-6-11-4-3-5-13(14)15(11)12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one?
1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 288.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroacenaphthylen-5-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 114939084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).