CID 89279152

C18H10B2F3NO2S — CID 89279152

IUPAC—
SMILES[B]c1ccc2c([B])c(O)c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C18H10B2F3NO2S/c19-10-1-6-13-9(7-10)8-14(16(25)15(13)20)17(26)24-11-2-4-12(5-3-11)27-18(21,22)23/h1-8,25H,(H,24,26)
InChIKeyKYEQGEYVFDFMCQ-UHFFFAOYSA-N
MW382.97 g/mol
LogP3.00
Rot. Bonds3

About CID 89279152

CID 89279152 (PubChem CID 89279152) has the molecular formula C18H10B2F3NO2S and a molecular weight of 382.97 g/mol.

Molecular Properties

Compound NameCID 89279152
PubChem CID89279152
Molecular FormulaC18H10B2F3NO2S
Molecular Weight382.97 g/mol
Exact Mass383.06
IUPAC Name—
SMILES[B]c1ccc2c([B])c(O)c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2c1
InChIInChI=1S/C18H10B2F3NO2S/c19-10-1-6-13-9(7-10)8-14(16(25)15(13)20)17(26)24-11-2-4-12(5-3-11)27-18(21,22)23/h1-8,25H,(H,24,26)
InChIKeyKYEQGEYVFDFMCQ-UHFFFAOYSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.97
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 89279152?
The IUPAC name of CID 89279152 (CID 89279152) is not available.
What is the SMILES notation for CID 89279152?
The canonical SMILES for CID 89279152 is [B]c1ccc2c([B])c(O)c(C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2c1.
What is the InChIKey of CID 89279152?
The InChIKey is KYEQGEYVFDFMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10B2F3NO2S/c19-10-1-6-13-9(7-10)8-14(16(25)15(13)20)17(26)24-11-2-4-12(5-3-11)27-18(21,22)23/h1-8,25H,(H,24,26).
What are the key properties of CID 89279152?
CID 89279152 has a molecular weight of 382.97 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89279152 is sourced from PubChem (CID 89279152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).