3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid

C11H12FNO6S — CID 115980615

IUPAC3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12FNO6S/c1-7(11(14)15)5-20(18,19)6-8-2-9(12)4-10(3-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeySUQKBQSXRVRJMG-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.37
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid

3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 115980615) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID115980615
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12FNO6S/c1-7(11(14)15)5-20(18,19)6-8-2-9(12)4-10(3-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeySUQKBQSXRVRJMG-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
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

2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 112649665
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 107349553
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
3-[(3-fluoro-5-nitrophenyl)methylsulfinyl]butanoic acid
CID 112648773
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
CID 112648964
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid (CID 115980615) is 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid is CC(CS(=O)(=O)Cc1cc(F)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is SUQKBQSXRVRJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c1-7(11(14)15)5-20(18,19)6-8-2-9(12)4-10(3-8)13(16)17/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid?
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 305.28 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 115980615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).