CID 139733248

C16H12BF8NO4S — CID 139733248

IUPAC—
SMILESC[S+](C)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C10H12NO4S.C6BF8/c1-16(2,15)7-10(12)8-3-5-9(6-4-8)11(13)14;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-6H,7H2,1-2H3;/q+1;-1
InChIKeySCLHWYAVEMHRSJ-UHFFFAOYSA-N
MW477.14 g/mol
LogP3.97
Rot. Bonds5

About CID 139733248

CID 139733248 (PubChem CID 139733248) has the molecular formula C16H12BF8NO4S and a molecular weight of 477.14 g/mol.

Molecular Properties

Compound NameCID 139733248
PubChem CID139733248
Molecular FormulaC16H12BF8NO4S
Molecular Weight477.14 g/mol
Exact Mass477.05
IUPAC Name—
SMILESC[S+](C)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F
InChIInChI=1S/C10H12NO4S.C6BF8/c1-16(2,15)7-10(12)8-3-5-9(6-4-8)11(13)14;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-6H,7H2,1-2H3;/q+1;-1
InChIKeySCLHWYAVEMHRSJ-UHFFFAOYSA-N
XLogP3.97
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.14
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze CID 139733248 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 139732822
CID 139732822
1-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
CID 139732955
CID 139732955
CID 86209983
CID 86209983
CID 139733367
CID 139733367
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-bromo-1-[4-(4-nitrophenoxy)phenyl]ethanone
CID 87060508

Frequently Asked Questions

What is the IUPAC name of CID 139733248?
The IUPAC name of CID 139733248 (CID 139733248) is not available.
What is the SMILES notation for CID 139733248?
The canonical SMILES for CID 139733248 is C[S+](C)(=O)CC(=O)c1ccc([N+](=O)[O-])cc1.Fc1c(F)c(F)c([B-](F)(F)F)c(F)c1F.
What is the InChIKey of CID 139733248?
The InChIKey is SCLHWYAVEMHRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO4S.C6BF8/c1-16(2,15)7-10(12)8-3-5-9(6-4-8)11(13)14;8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10/h3-6H,7H2,1-2H3;/q+1;-1.
What are the key properties of CID 139733248?
CID 139733248 has a molecular weight of 477.14 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139733248 is sourced from PubChem (CID 139733248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).