2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid

C9H8FNO4S — CID 43123559

IUPAC2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C9H8FNO4S/c1-5(9(12)13)16-8-3-2-6(11(14)15)4-7(8)10/h2-5H,1H3,(H,12,13)
InChIKeyVAPDKCMHGWLFNC-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.30
Rot. Bonds4

About 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid

2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid (PubChem CID 43123559) has the molecular formula C9H8FNO4S and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
PubChem CID43123559
Molecular FormulaC9H8FNO4S
Molecular Weight245.23 g/mol
Exact Mass245.02
IUPAC Name2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C9H8FNO4S/c1-5(9(12)13)16-8-3-2-6(11(14)15)4-7(8)10/h2-5H,1H3,(H,12,13)
InChIKeyVAPDKCMHGWLFNC-UHFFFAOYSA-N
XLogP2.30
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(4-chlorobutan-2-ylsulfanyl)-2-fluoro-4-nitrobenzene
CID 66136311
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
2-(2-fluoro-4-nitrophenoxy)propanamide
CID 61034848
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-(6-nitroquinolin-2-yl)sulfanylpropanoic acid
CID 43450803
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid (CID 43123559) is 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid is CC(Sc1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is VAPDKCMHGWLFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4S/c1-5(9(12)13)16-8-3-2-6(11(14)15)4-7(8)10/h2-5H,1H3,(H,12,13).
What are the key properties of 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 245.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 43123559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).