CID 87562109

C9H6ClKNO3S — CID 87562109

IUPAC—
SMILESO=S(=O)(O)c1cc2ccccc2nc1Cl.[K]
InChIInChI=1S/C9H6ClNO3S.K/c10-9-8(15(12,13)14)5-6-3-1-2-4-7(6)11-9;/h1-5H,(H,12,13,14);
InChIKeyDGXLBOBPAQEAMO-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.75
Rot. Bonds1

About CID 87562109

CID 87562109 (PubChem CID 87562109) has the molecular formula C9H6ClKNO3S and a molecular weight of 282.77 g/mol.

Molecular Properties

Compound NameCID 87562109
PubChem CID87562109
Molecular FormulaC9H6ClKNO3S
Molecular Weight282.77 g/mol
Exact Mass281.94
IUPAC Name—
SMILESO=S(=O)(O)c1cc2ccccc2nc1Cl.[K]
InChIInChI=1S/C9H6ClNO3S.K/c10-9-8(15(12,13)14)5-6-3-1-2-4-7(6)11-9;/h1-5H,(H,12,13,14);
InChIKeyDGXLBOBPAQEAMO-UHFFFAOYSA-N
XLogP1.75
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87562109?
The IUPAC name of CID 87562109 (CID 87562109) is not available.
What is the SMILES notation for CID 87562109?
The canonical SMILES for CID 87562109 is O=S(=O)(O)c1cc2ccccc2nc1Cl.[K].
What is the InChIKey of CID 87562109?
The InChIKey is DGXLBOBPAQEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3S.K/c10-9-8(15(12,13)14)5-6-3-1-2-4-7(6)11-9;/h1-5H,(H,12,13,14);.
What are the key properties of CID 87562109?
CID 87562109 has a molecular weight of 282.77 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87562109 is sourced from PubChem (CID 87562109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).