3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid

C11H12FNO6S — CID 107349554

IUPAC3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12FNO6S/c1-7(5-10(14)15)20(18,19)6-8-3-2-4-9(11(8)12)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyJFRRQAMKYFKIGK-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.51
Rot. Bonds6

About 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid

3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid (PubChem CID 107349554) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid
PubChem CID107349554
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H12FNO6S/c1-7(5-10(14)15)20(18,19)6-8-3-2-4-9(11(8)12)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyJFRRQAMKYFKIGK-UHFFFAOYSA-N
XLogP1.51
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butan-1-amine
CID 107353778
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 107349553
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
CID 159928766
CID 159928766
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
CID 107350057
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
CID 177164518

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid (CID 107349554) is 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid?
The InChIKey is JFRRQAMKYFKIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c1-7(5-10(14)15)20(18,19)6-8-3-2-4-9(11(8)12)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid?
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid has a molecular weight of 305.28 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 107349554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).