1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene

C7H3BrF3NO3S — CID 19384336

IUPAC1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C7H3BrF3NO3S/c8-5-2-1-4(3-6(5)12(13)14)16(15)7(9,10)11/h1-3H
InChIKeyKOLATANDMFYSEO-UHFFFAOYSA-N
MW318.07 g/mol
LogP2.98
Rot. Bonds2

About 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene

1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene (PubChem CID 19384336) has the molecular formula C7H3BrF3NO3S and a molecular weight of 318.07 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene.

Molecular Properties

Compound Name1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene
PubChem CID19384336
Molecular FormulaC7H3BrF3NO3S
Molecular Weight318.07 g/mol
Exact Mass316.90
IUPAC Name1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene
SMILESO=[N+]([O-])c1cc(S(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C7H3BrF3NO3S/c8-5-2-1-4(3-6(5)12(13)14)16(15)7(9,10)11/h1-3H
InChIKeyKOLATANDMFYSEO-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.07
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3-nitrobenzene-1-sulfonyl chloride
CID 21654332
4-Bromo-3-nitrobenzene-1-sulfonamide
CID 71756345
Benzene, 1,1'-sulfonylbis[4-bromo-3-nitro-
CID 4561708
4-Bromo-3-nitrobenzenesulfonic acid
CID 221190
1-Bromo-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 19384331
2-(4-Bromo-3-nitrophenyl)sulfonyl-1-fluoro-4-nitrobenzene
CID 20439139
1-Bromo-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 23237210
4-Bromo-3-nitro-phenylsulphur pentafluoride
CID 54323262
1-Bromo-5-fluoro-4-methanesulfonyl-2-nitrobenzene
CID 75487786
4-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90100808
1-Bromo-2-fluoro-5-methylsulfinyl-3-nitrobenzene
CID 144952043
1-Bromo-4-nitro-2-(trifluoromethylsulfonyl)benzene
CID 172170492

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene?
The IUPAC name of 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene (CID 19384336) is 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene.
What is the SMILES notation for 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene?
The canonical SMILES for 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene is O=[N+]([O-])c1cc(S(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene?
The InChIKey is KOLATANDMFYSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO3S/c8-5-2-1-4(3-6(5)12(13)14)16(15)7(9,10)11/h1-3H.
What are the key properties of 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene?
1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene has a molecular weight of 318.07 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-(trifluoromethylsulfinyl)benzene is sourced from PubChem (CID 19384336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).