CID 87686607

C17H10AsClO3S — CID 87686607

IUPAC—
SMILESO=C1C2=CC=C1C=C2.O=S(=O)(Cl)c1c([As])ccc2ccccc12
InChIInChI=1S/C10H6AsClO2S.C7H4O/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14;8-7-5-1-2-6(7)4-3-5/h1-6H;1-4H
InChIKeyJACQDHCIIFFUDN-UHFFFAOYSA-N
MW404.71 g/mol
LogP2.55
Rot. Bonds1

About CID 87686607

CID 87686607 (PubChem CID 87686607) has the molecular formula C17H10AsClO3S and a molecular weight of 404.71 g/mol.

Molecular Properties

Compound NameCID 87686607
PubChem CID87686607
Molecular FormulaC17H10AsClO3S
Molecular Weight404.71 g/mol
Exact Mass403.93
IUPAC Name—
SMILESO=C1C2=CC=C1C=C2.O=S(=O)(Cl)c1c([As])ccc2ccccc12
InChIInChI=1S/C10H6AsClO2S.C7H4O/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14;8-7-5-1-2-6(7)4-3-5/h1-6H;1-4H
InChIKeyJACQDHCIIFFUDN-UHFFFAOYSA-N
XLogP2.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.71
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 87686607 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 CID 87686607?
The IUPAC name of CID 87686607 (CID 87686607) is not available.
What is the SMILES notation for CID 87686607?
The canonical SMILES for CID 87686607 is O=C1C2=CC=C1C=C2.O=S(=O)(Cl)c1c([As])ccc2ccccc12.
What is the InChIKey of CID 87686607?
The InChIKey is JACQDHCIIFFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6AsClO2S.C7H4O/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14;8-7-5-1-2-6(7)4-3-5/h1-6H;1-4H.
What are the key properties of CID 87686607?
CID 87686607 has a molecular weight of 404.71 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87686607 is sourced from PubChem (CID 87686607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).