CID 59589264

C8H13BFNO4S — CID 59589264

IUPAC—
SMILES[B]C(=O)N1CC[C@H](C(CF)OS(C)(=O)=O)C1
InChIInChI=1S/C8H13BFNO4S/c1-16(13,14)15-7(4-10)6-2-3-11(5-6)8(9)12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyAVALIAUXQJUTQJ-PKPIPKONSA-N
MW249.07 g/mol
LogP-0.09
Rot. Bonds4

About CID 59589264

CID 59589264 (PubChem CID 59589264) has the molecular formula C8H13BFNO4S and a molecular weight of 249.07 g/mol.

Molecular Properties

Compound NameCID 59589264
PubChem CID59589264
Molecular FormulaC8H13BFNO4S
Molecular Weight249.07 g/mol
Exact Mass249.06
IUPAC Name—
SMILES[B]C(=O)N1CC[C@H](C(CF)OS(C)(=O)=O)C1
InChIInChI=1S/C8H13BFNO4S/c1-16(13,14)15-7(4-10)6-2-3-11(5-6)8(9)12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1
InChIKeyAVALIAUXQJUTQJ-PKPIPKONSA-N
XLogP-0.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze CID 59589264 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 59589264?
The IUPAC name of CID 59589264 (CID 59589264) is not available.
What is the SMILES notation for CID 59589264?
The canonical SMILES for CID 59589264 is [B]C(=O)N1CC[C@H](C(CF)OS(C)(=O)=O)C1.
What is the InChIKey of CID 59589264?
The InChIKey is AVALIAUXQJUTQJ-PKPIPKONSA-N. The full InChI is InChI=1S/C8H13BFNO4S/c1-16(13,14)15-7(4-10)6-2-3-11(5-6)8(9)12/h6-7H,2-5H2,1H3/t6-,7?/m0/s1.
What are the key properties of CID 59589264?
CID 59589264 has a molecular weight of 249.07 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59589264 is sourced from PubChem (CID 59589264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).