4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene

C9H10FNO4S — CID 45156878

IUPAC4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10FNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyXJZMRQMOTCXRJD-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.92
Rot. Bonds3

About 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene

4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene (PubChem CID 45156878) has the molecular formula C9H10FNO4S and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene.

Molecular Properties

Compound Name4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
PubChem CID45156878
Molecular FormulaC9H10FNO4S
Molecular Weight247.25 g/mol
Exact Mass247.03
IUPAC Name4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene
SMILESCC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10FNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyXJZMRQMOTCXRJD-UHFFFAOYSA-N
XLogP1.92
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
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

4-bromo-2-nitro-1-propan-2-ylsulfonylbenzene
CID 56945987
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
(2S)-2-[(4-fluoro-2-nitrophenyl)sulfonylamino]propanoic acid
CID 29285627
N-(1-cyanoethyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 61124834
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
4-fluoro-1-(3-fluorophenyl)sulfonyl-2-nitrobenzene
CID 12074215
4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
CID 88833169
4-fluoro-N-(2-hydroxy-4-methylpentyl)-2-nitrobenzenesulfonamide
CID 107155387
4-fluoro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106282289
4-fluoro-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106217690
4-fluoro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 43502076

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene?
The IUPAC name of 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene (CID 45156878) is 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene.
What is the SMILES notation for 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene?
The canonical SMILES for 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene is CC(C)S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene?
The InChIKey is XJZMRQMOTCXRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4S/c1-6(2)16(14,15)9-4-3-7(10)5-8(9)11(12)13/h3-6H,1-2H3.
What are the key properties of 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene?
4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene has a molecular weight of 247.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-1-propan-2-ylsulfonylbenzene is sourced from PubChem (CID 45156878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).