(4-nitrophenyl)methyl trifluoromethanesulfonate

C8H6F3NO5S — CID 14112283

IUPAC(4-nitrophenyl)methyl trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)18(15,16)17-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyDFMFSSOQMCTCGK-UHFFFAOYSA-N
MW285.20 g/mol
LogP1.96
Rot. Bonds4

About (4-nitrophenyl)methyl trifluoromethanesulfonate

(4-nitrophenyl)methyl trifluoromethanesulfonate (PubChem CID 14112283) has the molecular formula C8H6F3NO5S and a molecular weight of 285.20 g/mol. Its IUPAC name is (4-nitrophenyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl trifluoromethanesulfonate
PubChem CID14112283
Molecular FormulaC8H6F3NO5S
Molecular Weight285.20 g/mol
Exact Mass284.99
IUPAC Name(4-nitrophenyl)methyl trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO5S/c9-8(10,11)18(15,16)17-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKeyDFMFSSOQMCTCGK-UHFFFAOYSA-N
XLogP1.96
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl trifluoromethanesulfonate?
The IUPAC name of (4-nitrophenyl)methyl trifluoromethanesulfonate (CID 14112283) is (4-nitrophenyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (4-nitrophenyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (4-nitrophenyl)methyl trifluoromethanesulfonate is O=[N+]([O-])c1ccc(COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-nitrophenyl)methyl trifluoromethanesulfonate?
The InChIKey is DFMFSSOQMCTCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO5S/c9-8(10,11)18(15,16)17-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2.
What are the key properties of (4-nitrophenyl)methyl trifluoromethanesulfonate?
(4-nitrophenyl)methyl trifluoromethanesulfonate has a molecular weight of 285.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 14112283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).