CID 59545109

C7H5BF2S- — CID 59545109

IUPAC—
SMILES[B-]c1cc(F)c(SC)c(F)c1
InChIInChI=1S/C7H5BF2S/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3/q-1
InChIKeyPOXITXNAFNSUPB-UHFFFAOYSA-N
MW169.99 g/mol
LogP1.48
Rot. Bonds1

About CID 59545109

CID 59545109 (PubChem CID 59545109) has the molecular formula C7H5BF2S- and a molecular weight of 169.99 g/mol.

Molecular Properties

Compound NameCID 59545109
PubChem CID59545109
Molecular FormulaC7H5BF2S-
Molecular Weight169.99 g/mol
Exact Mass170.02
IUPAC Name—
SMILES[B-]c1cc(F)c(SC)c(F)c1
InChIInChI=1S/C7H5BF2S/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3/q-1
InChIKeyPOXITXNAFNSUPB-UHFFFAOYSA-N
XLogP1.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.99
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59545109?
The IUPAC name of CID 59545109 (CID 59545109) is not available.
What is the SMILES notation for CID 59545109?
The canonical SMILES for CID 59545109 is [B-]c1cc(F)c(SC)c(F)c1.
What is the InChIKey of CID 59545109?
The InChIKey is POXITXNAFNSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF2S/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3/q-1.
What are the key properties of CID 59545109?
CID 59545109 has a molecular weight of 169.99 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59545109 is sourced from PubChem (CID 59545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).