CID 25013086

C15H15BF7NOS — CID 25013086

IUPAC—
SMILESCN(Cc1ccccc1)[S+](=O)(c1ccccc1)C(F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C15H15F3NOS.BF4/c1-19(12-13-8-4-2-5-9-13)21(20,15(16,17)18)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1
InChIKeyJCAZRBLFEZJQAV-UHFFFAOYSA-N
MW401.16 g/mol
LogP5.41
Rot. Bonds4

About CID 25013086

CID 25013086 (PubChem CID 25013086) has the molecular formula C15H15BF7NOS and a molecular weight of 401.16 g/mol.

Molecular Properties

Compound NameCID 25013086
PubChem CID25013086
Molecular FormulaC15H15BF7NOS
Molecular Weight401.16 g/mol
Exact Mass401.09
IUPAC Name—
SMILESCN(Cc1ccccc1)[S+](=O)(c1ccccc1)C(F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C15H15F3NOS.BF4/c1-19(12-13-8-4-2-5-9-13)21(20,15(16,17)18)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1
InChIKeyJCAZRBLFEZJQAV-UHFFFAOYSA-N
XLogP5.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.16
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 25013086?
The IUPAC name of CID 25013086 (CID 25013086) is not available.
What is the SMILES notation for CID 25013086?
The canonical SMILES for CID 25013086 is CN(Cc1ccccc1)[S+](=O)(c1ccccc1)C(F)(F)F.F[B-](F)(F)F.
What is the InChIKey of CID 25013086?
The InChIKey is JCAZRBLFEZJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3NOS.BF4/c1-19(12-13-8-4-2-5-9-13)21(20,15(16,17)18)14-10-6-3-7-11-14;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1.
What are the key properties of CID 25013086?
CID 25013086 has a molecular weight of 401.16 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25013086 is sourced from PubChem (CID 25013086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).