2-prop-2-ynylsulfonylanthracene-9,10-dione

C17H10O4S — CID 15965431

IUPAC2-prop-2-ynylsulfonylanthracene-9,10-dione
SMILESC#CCS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10O4S/c1-2-9-22(20,21)11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10H,9H2
InChIKeyVUDLUXJXGZZFCA-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.87
Rot. Bonds2

About 2-prop-2-ynylsulfonylanthracene-9,10-dione

2-prop-2-ynylsulfonylanthracene-9,10-dione (PubChem CID 15965431) has the molecular formula C17H10O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-prop-2-ynylsulfonylanthracene-9,10-dione.

Molecular Properties

Compound Name2-prop-2-ynylsulfonylanthracene-9,10-dione
PubChem CID15965431
Molecular FormulaC17H10O4S
Molecular Weight310.33 g/mol
Exact Mass310.03
IUPAC Name2-prop-2-ynylsulfonylanthracene-9,10-dione
SMILESC#CCS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10O4S/c1-2-9-22(20,21)11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10H,9H2
InChIKeyVUDLUXJXGZZFCA-UHFFFAOYSA-N
XLogP1.87
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-prop-2-ynylsulfonylanthracene-9,10-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfonylanthracene-9,10-dione?
The IUPAC name of 2-prop-2-ynylsulfonylanthracene-9,10-dione (CID 15965431) is 2-prop-2-ynylsulfonylanthracene-9,10-dione.
What is the SMILES notation for 2-prop-2-ynylsulfonylanthracene-9,10-dione?
The canonical SMILES for 2-prop-2-ynylsulfonylanthracene-9,10-dione is C#CCS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-prop-2-ynylsulfonylanthracene-9,10-dione?
The InChIKey is VUDLUXJXGZZFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O4S/c1-2-9-22(20,21)11-7-8-14-15(10-11)17(19)13-6-4-3-5-12(13)16(14)18/h1,3-8,10H,9H2.
What are the key properties of 2-prop-2-ynylsulfonylanthracene-9,10-dione?
2-prop-2-ynylsulfonylanthracene-9,10-dione has a molecular weight of 310.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfonylanthracene-9,10-dione is sourced from PubChem (CID 15965431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).