2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid

C11H6FN3O4S — CID 104700228

IUPAC2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ccncn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H6FN3O4S/c12-7-4-8(15(18)19)9(3-6(7)11(16)17)20-10-1-2-13-5-14-10/h1-5H,(H,16,17)
InChIKeyXTOYYCCOKISKPD-UHFFFAOYSA-N
MW295.25 g/mol
LogP2.37
Rot. Bonds4

About 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid

2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid (PubChem CID 104700228) has the molecular formula C11H6FN3O4S and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
PubChem CID104700228
Molecular FormulaC11H6FN3O4S
Molecular Weight295.25 g/mol
Exact Mass295.01
IUPAC Name2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Sc2ccncn2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H6FN3O4S/c12-7-4-8(15(18)19)9(3-6(7)11(16)17)20-10-1-2-13-5-14-10/h1-5H,(H,16,17)
InChIKeyXTOYYCCOKISKPD-UHFFFAOYSA-N
XLogP2.37
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
2-fluoro-4-nitro-5-propylsulfanylbenzoic acid
CID 104700174
5-butan-2-ylsulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700168
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
CID 66086564
2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 66078534
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate
CID 63697305
2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 104699229
5-fluoro-2-pyrimidin-4-ylsulfanylbenzaldehyde
CID 63801901
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-nitro-2-pyrimidin-4-ylsulfanylbenzonitrile
CID 115501653

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid (CID 104700228) is 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid is O=C(O)c1cc(Sc2ccncn2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid?
The InChIKey is XTOYYCCOKISKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O4S/c12-7-4-8(15(18)19)9(3-6(7)11(16)17)20-10-1-2-13-5-14-10/h1-5H,(H,16,17).
What are the key properties of 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid?
2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid has a molecular weight of 295.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-pyrimidin-4-ylsulfanylbenzoic acid is sourced from PubChem (CID 104700228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).