2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene

C14H12FNO4S — CID 177164518

IUPAC2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
SMILESCS(=O)(=O)c1ccccc1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12FNO4S/c1-21(19,20)13-8-3-2-5-10(13)9-11-6-4-7-12(14(11)15)16(17)18/h2-8H,9H2,1H3
InChIKeyBOEWDSGALNMZPG-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.73
Rot. Bonds4

About 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene

2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene (PubChem CID 177164518) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
PubChem CID177164518
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene
SMILESCS(=O)(=O)c1ccccc1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12FNO4S/c1-21(19,20)13-8-3-2-5-10(13)9-11-6-4-7-12(14(11)15)16(17)18/h2-8H,9H2,1H3
InChIKeyBOEWDSGALNMZPG-UHFFFAOYSA-N
XLogP2.73
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.73
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

ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
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CID 70295850
CID 159928766
CID 159928766
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
N-[1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 107349186
N-[2-[(2-fluoro-3-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 107348955
1-(benzenesulfonyl)-2-fluoro-3-nitrobenzene
CID 174676669
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348870
3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2-methylaniline
CID 107633811
3-[(2-fluoro-3-nitrophenyl)methylsulfonyl]butan-1-amine
CID 107353778

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene (CID 177164518) is 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene is CS(=O)(=O)c1ccccc1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene?
The InChIKey is BOEWDSGALNMZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c1-21(19,20)13-8-3-2-5-10(13)9-11-6-4-7-12(14(11)15)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene?
2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene has a molecular weight of 309.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2-methylsulfonylphenyl)methyl]-3-nitrobenzene is sourced from PubChem (CID 177164518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).