3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid

C11H12FNO5S — CID 112648773

IUPAC3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12FNO5S/c1-7(2-11(14)15)19(18)6-8-3-9(12)5-10(4-8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyCEWAZJRGXMULSK-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.85
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid

3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid (PubChem CID 112648773) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
PubChem CID112648773
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12FNO5S/c1-7(2-11(14)15)19(18)6-8-3-9(12)5-10(4-8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15)
InChIKeyCEWAZJRGXMULSK-UHFFFAOYSA-N
XLogP1.85
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.85
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'}

Analyze 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid 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

2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
3-[(2-methyl-3-nitrophenyl)methylsulfinyl]butanoic acid
CID 66116166
3-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]propanoic acid
CID 112648189
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid (CID 112648773) is 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid is CC(CC(=O)O)S(=O)Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid?
The InChIKey is CEWAZJRGXMULSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-7(2-11(14)15)19(18)6-8-3-9(12)5-10(4-8)13(16)17/h3-5,7H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid?
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 112648773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).