2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid

C10H10FNO4S — CID 105354997

IUPAC2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10FNO4S/c1-2-9(10(13)14)17-8-4-6(11)3-7(5-8)12(15)16/h3-5,9H,2H2,1H3,(H,13,14)
InChIKeyXXCJYTLCJJRSTF-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.69
Rot. Bonds5

About 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid

2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid (PubChem CID 105354997) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
PubChem CID105354997
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid
SMILESCCC(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C10H10FNO4S/c1-2-9(10(13)14)17-8-4-6(11)3-7(5-8)12(15)16/h3-5,9H,2H2,1H3,(H,13,14)
InChIKeyXXCJYTLCJJRSTF-UHFFFAOYSA-N
XLogP2.69
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.69
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

2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
2-(3-ethoxy-4-nitrophenyl)sulfanylbutanoic acid
CID 105355052
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
4-fluoro-3-(3-fluoro-5-nitrophenyl)sulfanylbenzoic acid
CID 80549109
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
3-[(3-fluoro-5-nitroanilino)methyl]pentanoic acid
CID 81066857
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid (CID 105354997) is 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid is CCC(Sc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is XXCJYTLCJJRSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4S/c1-2-9(10(13)14)17-8-4-6(11)3-7(5-8)12(15)16/h3-5,9H,2H2,1H3,(H,13,14).
What are the key properties of 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid?
2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 259.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 105354997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).