1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H6F6N2O7S2 — CID 154774344

IUPAC1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOc1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F6N2O7S2/c1-24-7-3-2-5(4-6(7)16(18)19)17(25(20,21)8(10,11)12)26(22,23)9(13,14)15/h2-4H,1H3
InChIKeyZTUJYBFSFGPUEO-UHFFFAOYSA-N
MW432.28 g/mol
LogP2.11
Rot. Bonds5

About 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 154774344) has the molecular formula C9H6F6N2O7S2 and a molecular weight of 432.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID154774344
Molecular FormulaC9H6F6N2O7S2
Molecular Weight432.28 g/mol
Exact Mass431.95
IUPAC Name1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOc1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F6N2O7S2/c1-24-7-3-2-5(4-6(7)16(18)19)17(25(20,21)8(10,11)12)26(22,23)9(13,14)15/h2-4H,1H3
InChIKeyZTUJYBFSFGPUEO-UHFFFAOYSA-N
XLogP2.11
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
1,2,3,4,5-pentafluoro-6-[(E)-2-(4-methoxy-3-nitrophenyl)sulfonyl-2-nitroethenyl]benzene
CID 87631449
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(4-methoxy-3-nitrophenyl)-N-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 172907359
3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid
CID 82320602
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
1-methoxy-2-nitro-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 166073909
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 154774344) is 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is COc1ccc(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ZTUJYBFSFGPUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6N2O7S2/c1-24-7-3-2-5(4-6(7)16(18)19)17(25(20,21)8(10,11)12)26(22,23)9(13,14)15/h2-4H,1H3.
What are the key properties of 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 432.28 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 154774344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).