4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride

C24H15ClO4S — CID 18463957

IUPAC4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride
SMILESO=C1c2ccccc2Cc2ccc3cc(Oc4ccc(S(=O)(=O)Cl)cc4)ccc3c21
InChIInChI=1S/C24H15ClO4S/c25-30(27,28)20-10-7-18(8-11-20)29-19-9-12-21-16(14-19)5-6-17-13-15-3-1-2-4-22(15)24(26)23(17)21/h1-12,14H,13H2
InChIKeyYLJITIFLQBKJMT-UHFFFAOYSA-N
MW434.90 g/mol
LogP5.69
Rot. Bonds3

About 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride

4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride (PubChem CID 18463957) has the molecular formula C24H15ClO4S and a molecular weight of 434.90 g/mol. Its IUPAC name is 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride
PubChem CID18463957
Molecular FormulaC24H15ClO4S
Molecular Weight434.90 g/mol
Exact Mass434.04
IUPAC Name4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride
SMILESO=C1c2ccccc2Cc2ccc3cc(Oc4ccc(S(=O)(=O)Cl)cc4)ccc3c21
InChIInChI=1S/C24H15ClO4S/c25-30(27,28)20-10-7-18(8-11-20)29-19-9-12-21-16(14-19)5-6-17-13-15-3-1-2-4-22(15)24(26)23(17)21/h1-12,14H,13H2
InChIKeyYLJITIFLQBKJMT-UHFFFAOYSA-N
XLogP5.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride 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 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride?
The IUPAC name of 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride (CID 18463957) is 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride.
What is the SMILES notation for 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride?
The canonical SMILES for 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride is O=C1c2ccccc2Cc2ccc3cc(Oc4ccc(S(=O)(=O)Cl)cc4)ccc3c21.
What is the InChIKey of 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride?
The InChIKey is YLJITIFLQBKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClO4S/c25-30(27,28)20-10-7-18(8-11-20)29-19-9-12-21-16(14-19)5-6-17-13-15-3-1-2-4-22(15)24(26)23(17)21/h1-12,14H,13H2.
What are the key properties of 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride?
4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride has a molecular weight of 434.90 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-oxo-7H-benzo[a]anthracen-3-yl)oxy]benzenesulfonyl chloride is sourced from PubChem (CID 18463957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).