CID 173246946

C13H11BrF2NNa2O3PS — CID 173246946

IUPAC—
SMILESO=P(O)(Oc1ccc(CSc2cccnc2)cc1Br)C(F)F.[Na].[Na]
InChIInChI=1S/C13H11BrF2NO3PS.2Na/c14-11-6-9(8-22-10-2-1-5-17-7-10)3-4-12(11)20-21(18,19)13(15)16;;/h1-7,13H,8H2,(H,18,19);;
InChIKeyRMJJAHJDARNGBK-UHFFFAOYSA-N
MW456.16 g/mol
LogP4.16
Rot. Bonds6

About CID 173246946

CID 173246946 (PubChem CID 173246946) has the molecular formula C13H11BrF2NNa2O3PS and a molecular weight of 456.16 g/mol.

Molecular Properties

Compound NameCID 173246946
PubChem CID173246946
Molecular FormulaC13H11BrF2NNa2O3PS
Molecular Weight456.16 g/mol
Exact Mass454.91
IUPAC Name—
SMILESO=P(O)(Oc1ccc(CSc2cccnc2)cc1Br)C(F)F.[Na].[Na]
InChIInChI=1S/C13H11BrF2NO3PS.2Na/c14-11-6-9(8-22-10-2-1-5-17-7-10)3-4-12(11)20-21(18,19)13(15)16;;/h1-7,13H,8H2,(H,18,19);;
InChIKeyRMJJAHJDARNGBK-UHFFFAOYSA-N
XLogP4.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.16
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173246946?
The IUPAC name of CID 173246946 (CID 173246946) is not available.
What is the SMILES notation for CID 173246946?
The canonical SMILES for CID 173246946 is O=P(O)(Oc1ccc(CSc2cccnc2)cc1Br)C(F)F.[Na].[Na].
What is the InChIKey of CID 173246946?
The InChIKey is RMJJAHJDARNGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2NO3PS.2Na/c14-11-6-9(8-22-10-2-1-5-17-7-10)3-4-12(11)20-21(18,19)13(15)16;;/h1-7,13H,8H2,(H,18,19);;.
What are the key properties of CID 173246946?
CID 173246946 has a molecular weight of 456.16 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173246946 is sourced from PubChem (CID 173246946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).