2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

C11H12FNO5S — CID 81227808

IUPAC2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FNO5S/c1-11(2,10(14)15)19(18)6-7-3-4-9(13(16)17)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyVVYXUFZSQPTBQS-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.85
Rot. Bonds5

About 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid

2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (PubChem CID 81227808) has the molecular formula C11H12FNO5S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
PubChem CID81227808
Molecular FormulaC11H12FNO5S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FNO5S/c1-11(2,10(14)15)19(18)6-7-3-4-9(13(16)17)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyVVYXUFZSQPTBQS-UHFFFAOYSA-N
XLogP1.85
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
2-[(2-bromo-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114048897
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184314
3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
4-[(3-fluoro-4-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146787

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid (CID 81227808) is 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
The InChIKey is VVYXUFZSQPTBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5S/c1-11(2,10(14)15)19(18)6-7-3-4-9(13(16)17)8(12)5-7/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid?
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid has a molecular weight of 289.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid is sourced from PubChem (CID 81227808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).