2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C10H16F6N2O12S2 — CID 160602349

IUPAC2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(CO)(CO)[N+](=O)[O-].CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H7F6NO8S2.C4H9NO4/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12;1-4(2-6,3-7)5(8)9/h2-3H2,1H3;6-7H,2-3H2,1H3
InChIKeyRELFGKZCINNYKU-UHFFFAOYSA-N
MW534.36 g/mol
LogP-0.24
Rot. Bonds10

About 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 160602349) has the molecular formula C10H16F6N2O12S2 and a molecular weight of 534.36 g/mol. Its IUPAC name is 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID160602349
Molecular FormulaC10H16F6N2O12S2
Molecular Weight534.36 g/mol
Exact Mass534.00
IUPAC Name2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(CO)(CO)[N+](=O)[O-].CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H7F6NO8S2.C4H9NO4/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12;1-4(2-6,3-7)5(8)9/h2-3H2,1H3;6-7H,2-3H2,1H3
InChIKeyRELFGKZCINNYKU-UHFFFAOYSA-N
XLogP-0.24
TPSA213.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(Hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683289
[3-Hydroxy-2-(hydroxymethyl)-2-nitropropyl] trifluoromethanesulfonate
CID 12683290
2-Methyl-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
CID 86663656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 160602349) is 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is CC(CO)(CO)[N+](=O)[O-].CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is RELFGKZCINNYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO8S2.C4H9NO4/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12;1-4(2-6,3-7)5(8)9/h2-3H2,1H3;6-7H,2-3H2,1H3.
What are the key properties of 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 534.36 g/mol, XLogP of -0.24, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitropropane-1,3-diol;[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 160602349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).