2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene

C8H6F3NO5S — CID 22311166

IUPAC2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c1-18(15,16)7-4-5(12(13)14)2-3-6(7)17-8(9,10)11/h2-4H,1H3
InChIKeyONZHBTNRLCUDOJ-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.90
Rot. Bonds3

About 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene

2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene (PubChem CID 22311166) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
PubChem CID22311166
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC Name2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F
InChIInChI=1S/C8H6F3NO5S/c1-18(15,16)7-4-5(12(13)14)2-3-6(7)17-8(9,10)11/h2-4H,1H3
InChIKeyONZHBTNRLCUDOJ-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

2-iodo-4-nitro-1-(trifluoromethoxy)benzene
CID 56604200
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-(difluoromethoxy)-4-nitro-1-(trifluoromethoxy)benzene
CID 46311619
[4-nitro-2-(trifluoromethoxy)phenyl]methanol
CID 171028715
4,4,5,5-tetramethyl-2-[5-nitro-2-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 163358711
(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
(NE,R)-2-methyl-N-[[5-nitro-2-(trifluoromethoxy)phenyl]methylidene]propane-2-sulfinamide
CID 59315508
[4-nitro-2-(trifluoromethoxy)phenyl]hydrazine
CID 118807665

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene (CID 22311166) is 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene is CS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene?
The InChIKey is ONZHBTNRLCUDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c1-18(15,16)7-4-5(12(13)14)2-3-6(7)17-8(9,10)11/h2-4H,1H3.
What are the key properties of 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene?
2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)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 2-methylsulfonyl-4-nitro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 22311166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).