diethyl 2-naphthalen-2-ylsulfonylpropanedioate

C17H18O6S — CID 134066731

IUPACdiethyl 2-naphthalen-2-ylsulfonylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O6S/c1-3-22-16(18)15(17(19)23-4-2)24(20,21)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15H,3-4H2,1-2H3
InChIKeyKLKUJLPDXDHOLS-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.11
Rot. Bonds6

About diethyl 2-naphthalen-2-ylsulfonylpropanedioate

diethyl 2-naphthalen-2-ylsulfonylpropanedioate (PubChem CID 134066731) has the molecular formula C17H18O6S and a molecular weight of 350.39 g/mol. Its IUPAC name is diethyl 2-naphthalen-2-ylsulfonylpropanedioate.

Molecular Properties

Compound Namediethyl 2-naphthalen-2-ylsulfonylpropanedioate
PubChem CID134066731
Molecular FormulaC17H18O6S
Molecular Weight350.39 g/mol
Exact Mass350.08
IUPAC Namediethyl 2-naphthalen-2-ylsulfonylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O6S/c1-3-22-16(18)15(17(19)23-4-2)24(20,21)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15H,3-4H2,1-2H3
InChIKeyKLKUJLPDXDHOLS-UHFFFAOYSA-N
XLogP2.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-naphthalen-2-ylsulfonylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl 3-methyl-2-(naphthalen-2-ylsulfonylamino)pent-4-enoate
CID 91322492
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
3-naphthalen-2-ylsulfonylheptan-4-amine
CID 64644938
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728
ethyl naphthalene-2-sulfonate;iron
CID 87451141
ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
CID 68510229
ethyl 2-diethoxyphosphoryl-3-naphthalen-2-ylpropanoate
CID 90197847
ethyl 2-(4-bromophenyl)sulfonyl-3-oxo-3-phenylpropanoate
CID 141375237
ethyl 2-hydroxy-2-naphthalen-2-ylsulfanylacetate
CID 71387535
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
ethyl 2-naphthalen-2-ylsulfinylpentanoate
CID 83040226

Frequently Asked Questions

What is the IUPAC name of diethyl 2-naphthalen-2-ylsulfonylpropanedioate?
The IUPAC name of diethyl 2-naphthalen-2-ylsulfonylpropanedioate (CID 134066731) is diethyl 2-naphthalen-2-ylsulfonylpropanedioate.
What is the SMILES notation for diethyl 2-naphthalen-2-ylsulfonylpropanedioate?
The canonical SMILES for diethyl 2-naphthalen-2-ylsulfonylpropanedioate is CCOC(=O)C(C(=O)OCC)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of diethyl 2-naphthalen-2-ylsulfonylpropanedioate?
The InChIKey is KLKUJLPDXDHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6S/c1-3-22-16(18)15(17(19)23-4-2)24(20,21)14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15H,3-4H2,1-2H3.
What are the key properties of diethyl 2-naphthalen-2-ylsulfonylpropanedioate?
diethyl 2-naphthalen-2-ylsulfonylpropanedioate has a molecular weight of 350.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-naphthalen-2-ylsulfonylpropanedioate is sourced from PubChem (CID 134066731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).