1-(2-methoxyethylsulfonyl)anthracene-9,10-dione

C17H14O5S — CID 163527795

IUPAC1-(2-methoxyethylsulfonyl)anthracene-9,10-dione
SMILESCOCCS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5S/c1-22-9-10-23(20,21)14-8-4-7-13-15(14)17(19)12-6-3-2-5-11(12)16(13)18/h2-8H,9-10H2,1H3
InChIKeyDQGQBUGJFBAERK-UHFFFAOYSA-N
MW330.36 g/mol
LogP1.88
Rot. Bonds4

About 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione

1-(2-methoxyethylsulfonyl)anthracene-9,10-dione (PubChem CID 163527795) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-methoxyethylsulfonyl)anthracene-9,10-dione
PubChem CID163527795
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name1-(2-methoxyethylsulfonyl)anthracene-9,10-dione
SMILESCOCCS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H14O5S/c1-22-9-10-23(20,21)14-8-4-7-13-15(14)17(19)12-6-3-2-5-11(12)16(13)18/h2-8H,9-10H2,1H3
InChIKeyDQGQBUGJFBAERK-UHFFFAOYSA-N
XLogP1.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione?
The IUPAC name of 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione (CID 163527795) is 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione?
The canonical SMILES for 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione is COCCS(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione?
The InChIKey is DQGQBUGJFBAERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-22-9-10-23(20,21)14-8-4-7-13-15(14)17(19)12-6-3-2-5-11(12)16(13)18/h2-8H,9-10H2,1H3.
What are the key properties of 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione?
1-(2-methoxyethylsulfonyl)anthracene-9,10-dione has a molecular weight of 330.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethylsulfonyl)anthracene-9,10-dione is sourced from PubChem (CID 163527795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).