(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate

C4H5F4NO6S — CID 12683275

IUPAC(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])C(F)(CO)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F4NO6S/c5-3(1-10,9(11)12)2-15-16(13,14)4(6,7)8/h10H,1-2H2
InChIKeySPUYXPKUQVKBDH-UHFFFAOYSA-N
MW271.14 g/mol
LogP-0.21
Rot. Bonds5

About (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate

(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate (PubChem CID 12683275) has the molecular formula C4H5F4NO6S and a molecular weight of 271.14 g/mol. Its IUPAC name is (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate
PubChem CID12683275
Molecular FormulaC4H5F4NO6S
Molecular Weight271.14 g/mol
Exact Mass270.98
IUPAC Name(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])C(F)(CO)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F4NO6S/c5-3(1-10,9(11)12)2-15-16(13,14)4(6,7)8/h10H,1-2H2
InChIKeySPUYXPKUQVKBDH-UHFFFAOYSA-N
XLogP-0.21
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate?
The IUPAC name of (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate (CID 12683275) is (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate?
The canonical SMILES for (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate is O=[N+]([O-])C(F)(CO)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate?
The InChIKey is SPUYXPKUQVKBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F4NO6S/c5-3(1-10,9(11)12)2-15-16(13,14)4(6,7)8/h10H,1-2H2.
What are the key properties of (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate?
(2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate has a molecular weight of 271.14 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-hydroxy-2-nitropropyl) trifluoromethanesulfonate is sourced from PubChem (CID 12683275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).