2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid

C9H8FNO7S — CID 150841110

IUPAC2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid
SMILESCS(=O)(=O)OC(C(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO7S/c1-19(16,17)18-8(9(12)13)6-4-5(10)2-3-7(6)11(14)15/h2-4,8H,1H3,(H,12,13)
InChIKeyKNZVNPZSDSECKJ-UHFFFAOYSA-N
MW293.23 g/mol
LogP0.84
Rot. Bonds5

About 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid

2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid (PubChem CID 150841110) has the molecular formula C9H8FNO7S and a molecular weight of 293.23 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid
PubChem CID150841110
Molecular FormulaC9H8FNO7S
Molecular Weight293.23 g/mol
Exact Mass293.00
IUPAC Name2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid
SMILESCS(=O)(=O)OC(C(=O)O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO7S/c1-19(16,17)18-8(9(12)13)6-4-5(10)2-3-7(6)11(14)15/h2-4,8H,1H3,(H,12,13)
InChIKeyKNZVNPZSDSECKJ-UHFFFAOYSA-N
XLogP0.84
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-2-fluoro-3-(5-fluoro-2-nitrophenyl)propanoate
CID 171248359
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine
CID 63199938
2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
S-[3-(5-fluoro-2-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822378
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid?
The IUPAC name of 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid (CID 150841110) is 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid.
What is the SMILES notation for 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid?
The canonical SMILES for 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid is CS(=O)(=O)OC(C(=O)O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid?
The InChIKey is KNZVNPZSDSECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO7S/c1-19(16,17)18-8(9(12)13)6-4-5(10)2-3-7(6)11(14)15/h2-4,8H,1H3,(H,12,13).
What are the key properties of 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid?
2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid has a molecular weight of 293.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid is sourced from PubChem (CID 150841110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).