(2-bromo-6-nitrophenyl) trifluoromethanesulfonate

C7H3BrF3NO5S — CID 122200849

IUPAC(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H3BrF3NO5S/c8-4-2-1-3-5(12(13)14)6(4)17-18(15,16)7(9,10)11/h1-3H
InChIKeySNMNHPFTAQGEKK-UHFFFAOYSA-N
MW350.07 g/mol
LogP2.59
Rot. Bonds3

About (2-bromo-6-nitrophenyl) trifluoromethanesulfonate

(2-bromo-6-nitrophenyl) trifluoromethanesulfonate (PubChem CID 122200849) has the molecular formula C7H3BrF3NO5S and a molecular weight of 350.07 g/mol. Its IUPAC name is (2-bromo-6-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
PubChem CID122200849
Molecular FormulaC7H3BrF3NO5S
Molecular Weight350.07 g/mol
Exact Mass348.89
IUPAC Name(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H3BrF3NO5S/c8-4-2-1-3-5(12(13)14)6(4)17-18(15,16)7(9,10)11/h1-3H
InChIKeySNMNHPFTAQGEKK-UHFFFAOYSA-N
XLogP2.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.07
LogP ≤ 52.59
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
1-bromo-3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzene
CID 177233626
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
(3-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 3252111
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
CID 159929831
4-bromo-2-(2-bromo-6-nitrophenoxy)benzoic acid
CID 81495959
1-(2-bromo-6-nitrophenoxy)butan-2-ol
CID 81499204
3-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
5-(2-bromo-6-nitrophenoxy)pentan-1-ol
CID 81499592
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-bromo-6-nitrophenyl) trifluoromethanesulfonate (CID 122200849) is (2-bromo-6-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-bromo-6-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-bromo-6-nitrophenyl) trifluoromethanesulfonate is O=[N+]([O-])c1cccc(Br)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-bromo-6-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is SNMNHPFTAQGEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3NO5S/c8-4-2-1-3-5(12(13)14)6(4)17-18(15,16)7(9,10)11/h1-3H.
What are the key properties of (2-bromo-6-nitrophenyl) trifluoromethanesulfonate?
(2-bromo-6-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 350.07 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122200849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).