[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate

C5H8F3NO7S — CID 12683290

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(CO)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO7S/c6-5(7,8)17(14,15)16-3-4(1-10,2-11)9(12)13/h10-11H,1-3H2
InChIKeyPVXWJLBFZCJALL-UHFFFAOYSA-N
MW283.18 g/mol
LogP-1.15
Rot. Bonds6

About [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate

[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate (PubChem CID 12683290) has the molecular formula C5H8F3NO7S and a molecular weight of 283.18 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
PubChem CID12683290
Molecular FormulaC5H8F3NO7S
Molecular Weight283.18 g/mol
Exact Mass283.00
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(CO)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO7S/c6-5(7,8)17(14,15)16-3-4(1-10,2-11)9(12)13/h10-11H,1-3H2
InChIKeyPVXWJLBFZCJALL-UHFFFAOYSA-N
XLogP-1.15
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-Fluoro-2-nitro-1,3-propanediol monotriflate
CID 12683275
(3-Hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate
CID 12683288
[2-(Hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683289
2-Fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86737245
2-Methyl-2-nitropropyl trifluoromethanesulphonate
CID 117822517
2-Methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 160602349
2-Methyl-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86663656

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate (CID 12683290) is [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate is O=[N+]([O-])C(CO)(CO)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate?
The InChIKey is PVXWJLBFZCJALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO7S/c6-5(7,8)17(14,15)16-3-4(1-10,2-11)9(12)13/h10-11H,1-3H2.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate?
[3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate has a molecular weight of 283.18 g/mol, XLogP of -1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate is sourced from PubChem (CID 12683290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).