[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C6H7F6NO9S2 — CID 12683289

IUPAC[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6NO9S2/c7-5(8,9)23(17,18)21-2-4(1-14,13(15)16)3-22-24(19,20)6(10,11)12/h14H,1-3H2
InChIKeyOBEDGJMIGKZYQQ-UHFFFAOYSA-N
MW415.24 g/mol
LogP-0.27
Rot. Bonds8

About [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 12683289) has the molecular formula C6H7F6NO9S2 and a molecular weight of 415.24 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID12683289
Molecular FormulaC6H7F6NO9S2
Molecular Weight415.24 g/mol
Exact Mass414.95
IUPAC Name[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F6NO9S2/c7-5(8,9)23(17,18)21-2-4(1-14,13(15)16)3-22-24(19,20)6(10,11)12/h14H,1-3H2
InChIKeyOBEDGJMIGKZYQQ-UHFFFAOYSA-N
XLogP-0.27
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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
[3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
CID 12683290
2-Methyl-2-nitro-1,3-propanediol ditriflate
CID 59393620
2-Fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86737245
2-Methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 160602349
[2-Fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683276
2-Methyl-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86663656

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 12683289) is [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is O=[N+]([O-])C(CO)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is OBEDGJMIGKZYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO9S2/c7-5(8,9)23(17,18)21-2-4(1-14,13(15)16)3-22-24(19,20)6(10,11)12/h14H,1-3H2.
What are the key properties of [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 415.24 g/mol, XLogP of -0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 12683289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).