CID 165398603

C10H7BF3N3O4S — CID 165398603

IUPAC—
SMILES[B]c1cc2c(OS(=O)(=O)C(F)(F)F)nc(C)nc2n(C)c1=O
InChIInChI=1S/C10H7BF3N3O4S/c1-4-15-7-5(3-6(11)9(18)17(7)2)8(16-4)21-22(19,20)10(12,13)14/h3H,1-2H3
InChIKeyGZFGWHHMNQLSOB-UHFFFAOYSA-N
MW333.06 g/mol
LogP-0.34
Rot. Bonds2

About CID 165398603

CID 165398603 (PubChem CID 165398603) has the molecular formula C10H7BF3N3O4S and a molecular weight of 333.06 g/mol.

Molecular Properties

Compound NameCID 165398603
PubChem CID165398603
Molecular FormulaC10H7BF3N3O4S
Molecular Weight333.06 g/mol
Exact Mass333.02
IUPAC Name—
SMILES[B]c1cc2c(OS(=O)(=O)C(F)(F)F)nc(C)nc2n(C)c1=O
InChIInChI=1S/C10H7BF3N3O4S/c1-4-15-7-5(3-6(11)9(18)17(7)2)8(16-4)21-22(19,20)10(12,13)14/h3H,1-2H3
InChIKeyGZFGWHHMNQLSOB-UHFFFAOYSA-N
XLogP-0.34
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.06
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
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 165398603?
The IUPAC name of CID 165398603 (CID 165398603) is not available.
What is the SMILES notation for CID 165398603?
The canonical SMILES for CID 165398603 is [B]c1cc2c(OS(=O)(=O)C(F)(F)F)nc(C)nc2n(C)c1=O.
What is the InChIKey of CID 165398603?
The InChIKey is GZFGWHHMNQLSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BF3N3O4S/c1-4-15-7-5(3-6(11)9(18)17(7)2)8(16-4)21-22(19,20)10(12,13)14/h3H,1-2H3.
What are the key properties of CID 165398603?
CID 165398603 has a molecular weight of 333.06 g/mol, XLogP of -0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165398603 is sourced from PubChem (CID 165398603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).