CID 59466845

C12H9BF3NO7S — CID 59466845

IUPAC—
SMILES[B]C(=O)Nc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H9BF3NO7S/c1-11(2)22-6-3-5(17-10(13)19)4-7(8(6)9(18)23-11)24-25(20,21)12(14,15)16/h3-4H,1-2H3,(H,17,19)
InChIKeyUPJRCOMGKGJBFS-UHFFFAOYSA-N
MW379.08 g/mol
LogP1.90
Rot. Bonds3

About CID 59466845

CID 59466845 (PubChem CID 59466845) has the molecular formula C12H9BF3NO7S and a molecular weight of 379.08 g/mol.

Molecular Properties

Compound NameCID 59466845
PubChem CID59466845
Molecular FormulaC12H9BF3NO7S
Molecular Weight379.08 g/mol
Exact Mass379.01
IUPAC Name—
SMILES[B]C(=O)Nc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2
InChIInChI=1S/C12H9BF3NO7S/c1-11(2)22-6-3-5(17-10(13)19)4-7(8(6)9(18)23-11)24-25(20,21)12(14,15)16/h3-4H,1-2H3,(H,17,19)
InChIKeyUPJRCOMGKGJBFS-UHFFFAOYSA-N
XLogP1.90
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.08
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59466845?
The IUPAC name of CID 59466845 (CID 59466845) is not available.
What is the SMILES notation for CID 59466845?
The canonical SMILES for CID 59466845 is [B]C(=O)Nc1cc2c(c(OS(=O)(=O)C(F)(F)F)c1)C(=O)OC(C)(C)O2.
What is the InChIKey of CID 59466845?
The InChIKey is UPJRCOMGKGJBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BF3NO7S/c1-11(2)22-6-3-5(17-10(13)19)4-7(8(6)9(18)23-11)24-25(20,21)12(14,15)16/h3-4H,1-2H3,(H,17,19).
What are the key properties of CID 59466845?
CID 59466845 has a molecular weight of 379.08 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466845 is sourced from PubChem (CID 59466845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).