[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid

C23H14Br3O4PS — CID 10770595

IUPAC[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid
SMILESO=P(O)(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C23H14Br3O4PS/c24-16-9-12(10-17(25)22(16)30-11-31(27,28)29)19-13-5-1-2-6-14(13)21(26)23-20(19)15-7-3-4-8-18(15)32-23/h1-10H,11H2,(H2,27,28,29)
InChIKeyGDRABJKREORCGG-UHFFFAOYSA-N
MW657.11 g/mol
LogP8.68
Rot. Bonds4

About [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid

[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid (PubChem CID 10770595) has the molecular formula C23H14Br3O4PS and a molecular weight of 657.11 g/mol. Its IUPAC name is [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid
PubChem CID10770595
Molecular FormulaC23H14Br3O4PS
Molecular Weight657.11 g/mol
Exact Mass653.79
IUPAC Name[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid
SMILESO=P(O)(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIInChI=1S/C23H14Br3O4PS/c24-16-9-12(10-17(25)22(16)30-11-31(27,28)29)19-13-5-1-2-6-14(13)21(26)23-20(19)15-7-3-4-8-18(15)32-23/h1-10H,11H2,(H2,27,28,29)
InChIKeyGDRABJKREORCGG-UHFFFAOYSA-N
XLogP8.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.11
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid 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 [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid?
The IUPAC name of [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid (CID 10770595) is [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid.
What is the SMILES notation for [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid?
The canonical SMILES for [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid is O=P(O)(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br.
What is the InChIKey of [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid?
The InChIKey is GDRABJKREORCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Br3O4PS/c24-16-9-12(10-17(25)22(16)30-11-31(27,28)29)19-13-5-1-2-6-14(13)21(26)23-20(19)15-7-3-4-8-18(15)32-23/h1-10H,11H2,(H2,27,28,29).
What are the key properties of [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid?
[2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid has a molecular weight of 657.11 g/mol, XLogP of 8.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-(6-bromonaphtho[3,2-b][1]benzothiol-11-yl)phenoxy]methylphosphonic acid is sourced from PubChem (CID 10770595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).