(2-nitronaphthalen-1-yl) trifluoromethanesulfonate

C11H6F3NO5S — CID 87601886

IUPAC(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-10-8-4-2-1-3-7(8)5-6-9(10)15(16)17/h1-6H
InChIKeyHRNRMRBZDUOXPS-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.98
Rot. Bonds3

About (2-nitronaphthalen-1-yl) trifluoromethanesulfonate

(2-nitronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 87601886) has the molecular formula C11H6F3NO5S and a molecular weight of 321.23 g/mol. Its IUPAC name is (2-nitronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID87601886
Molecular FormulaC11H6F3NO5S
Molecular Weight321.23 g/mol
Exact Mass320.99
IUPAC Name(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-10-8-4-2-1-3-7(8)5-6-9(10)15(16)17/h1-6H
InChIKeyHRNRMRBZDUOXPS-UHFFFAOYSA-N
XLogP2.98
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.98
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

(2-bromo-6-nitrophenyl) trifluoromethanesulfonate
CID 122200849
3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 151161089
1-methoxy-2-nitronaphthalene
CID 10899709
1-ethoxy-2-nitronaphthalene
CID 15811705
O-(2-nitronaphthalen-1-yl) ethanethioate
CID 57090409
phenyl (2-nitronaphthalen-1-yl)methanesulfonate
CID 71326480
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
CID 164755745
[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 10664295
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
1-nitronaphthalene;hydrate
CID 174470741

Frequently Asked Questions

What is the IUPAC name of (2-nitronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-nitronaphthalen-1-yl) trifluoromethanesulfonate (CID 87601886) is (2-nitronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-nitronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-nitronaphthalen-1-yl) trifluoromethanesulfonate is O=[N+]([O-])c1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-nitronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is HRNRMRBZDUOXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO5S/c12-11(13,14)21(18,19)20-10-8-4-2-1-3-7(8)5-6-9(10)15(16)17/h1-6H.
What are the key properties of (2-nitronaphthalen-1-yl) trifluoromethanesulfonate?
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 321.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87601886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).