CID 158834282

C12H9B3F6O4S — CID 158834282

IUPAC—
SMILES[B]Cc1cc(C[B])c(OC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C12H9B3F6O4S/c13-3-6-1-7(4-14)9(8(2-6)5-15)25-10(11(16,17)18,12(19,20)21)26(22,23)24/h1-2H,3-5H2,(H,22,23,24)
InChIKeyBQVXMANGXXVHJI-UHFFFAOYSA-N
MW395.69 g/mol
LogP1.78
Rot. Bonds6

About CID 158834282

CID 158834282 (PubChem CID 158834282) has the molecular formula C12H9B3F6O4S and a molecular weight of 395.69 g/mol.

Molecular Properties

Compound NameCID 158834282
PubChem CID158834282
Molecular FormulaC12H9B3F6O4S
Molecular Weight395.69 g/mol
Exact Mass396.04
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(OC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)c(C[B])c1
InChIInChI=1S/C12H9B3F6O4S/c13-3-6-1-7(4-14)9(8(2-6)5-15)25-10(11(16,17)18,12(19,20)21)26(22,23)24/h1-2H,3-5H2,(H,22,23,24)
InChIKeyBQVXMANGXXVHJI-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158834282?
The IUPAC name of CID 158834282 (CID 158834282) is not available.
What is the SMILES notation for CID 158834282?
The canonical SMILES for CID 158834282 is [B]Cc1cc(C[B])c(OC(C(F)(F)F)(C(F)(F)F)S(=O)(=O)O)c(C[B])c1.
What is the InChIKey of CID 158834282?
The InChIKey is BQVXMANGXXVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9B3F6O4S/c13-3-6-1-7(4-14)9(8(2-6)5-15)25-10(11(16,17)18,12(19,20)21)26(22,23)24/h1-2H,3-5H2,(H,22,23,24).
What are the key properties of CID 158834282?
CID 158834282 has a molecular weight of 395.69 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158834282 is sourced from PubChem (CID 158834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).