1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene

C8H6F3NO5S — CID 1380916

IUPAC1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO5S/c1-17-7-3-2-5(4-6(7)12(13)14)18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyRKZOILOAZMEJEM-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.90
Rot. Bonds3

About 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene

1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene (PubChem CID 1380916) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
PubChem CID1380916
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC Name1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO5S/c1-17-7-3-2-5(4-6(7)12(13)14)18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyRKZOILOAZMEJEM-UHFFFAOYSA-N
XLogP1.90
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154774344
1-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-1-one
CID 9451152
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
2-methoxy-5-(trifluoromethylsulfonyl)benzenesulfonyl chloride
CID 62499252
4-methoxy-3-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7938669
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
CID 87631449
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-fluoro-6-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 133391512

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene (CID 1380916) is 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene is COc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is RKZOILOAZMEJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c1-17-7-3-2-5(4-6(7)12(13)14)18(15,16)8(9,10)11/h2-4H,1H3.
What are the key properties of 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene?
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 285.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 1380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).