CID 88925076

C17H15AsF2N3O2S — CID 88925076

IUPAC—
SMILESCCCS(=O)(=O)Nc1ccc(F)c([As]c2ccc3ncncc3c2)c1F
InChIInChI=1S/C17H15AsF2N3O2S/c1-2-7-26(24,25)23-15-6-4-13(19)16(17(15)20)18-12-3-5-14-11(8-12)9-21-10-22-14/h3-6,8-10,23H,2,7H2,1H3
InChIKeyQBQDGSFFHDHIRQ-UHFFFAOYSA-N
MW438.31 g/mol
LogP1.71
Rot. Bonds6

About CID 88925076

CID 88925076 (PubChem CID 88925076) has the molecular formula C17H15AsF2N3O2S and a molecular weight of 438.31 g/mol.

Molecular Properties

Compound NameCID 88925076
PubChem CID88925076
Molecular FormulaC17H15AsF2N3O2S
Molecular Weight438.31 g/mol
Exact Mass438.01
IUPAC Name—
SMILESCCCS(=O)(=O)Nc1ccc(F)c([As]c2ccc3ncncc3c2)c1F
InChIInChI=1S/C17H15AsF2N3O2S/c1-2-7-26(24,25)23-15-6-4-13(19)16(17(15)20)18-12-3-5-14-11(8-12)9-21-10-22-14/h3-6,8-10,23H,2,7H2,1H3
InChIKeyQBQDGSFFHDHIRQ-UHFFFAOYSA-N
XLogP1.71
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88925076?
The IUPAC name of CID 88925076 (CID 88925076) is not available.
What is the SMILES notation for CID 88925076?
The canonical SMILES for CID 88925076 is CCCS(=O)(=O)Nc1ccc(F)c([As]c2ccc3ncncc3c2)c1F.
What is the InChIKey of CID 88925076?
The InChIKey is QBQDGSFFHDHIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15AsF2N3O2S/c1-2-7-26(24,25)23-15-6-4-13(19)16(17(15)20)18-12-3-5-14-11(8-12)9-21-10-22-14/h3-6,8-10,23H,2,7H2,1H3.
What are the key properties of CID 88925076?
CID 88925076 has a molecular weight of 438.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88925076 is sourced from PubChem (CID 88925076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).