2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)

C6H11F6NO10S2 — CID 86663656

IUPAC2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
SMILESCC(CO)(CO)[N+](=O)[O-].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H9NO4.2CHF3O3S/c1-4(2-6,3-7)5(8)9;2*2-1(3,4)8(5,6)7/h6-7H,2-3H2,1H3;2*(H,5,6,7)
InChIKeyDWBZSYMFWFGRAQ-UHFFFAOYSA-N
MW435.27 g/mol
LogP-0.21
Rot. Bonds3

About 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)

2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid) (PubChem CID 86663656) has the molecular formula C6H11F6NO10S2 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
PubChem CID86663656
Molecular FormulaC6H11F6NO10S2
Molecular Weight435.27 g/mol
Exact Mass434.97
IUPAC Name2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
SMILESCC(CO)(CO)[N+](=O)[O-].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H9NO4.2CHF3O3S/c1-4(2-6,3-7)5(8)9;2*2-1(3,4)8(5,6)7/h6-7H,2-3H2,1H3;2*(H,5,6,7)
InChIKeyDWBZSYMFWFGRAQ-UHFFFAOYSA-N
XLogP-0.21
TPSA192.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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_2', '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
[2-(Hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683289
[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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid) (CID 86663656) is 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid) is CC(CO)(CO)[N+](=O)[O-].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)?
The InChIKey is DWBZSYMFWFGRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4.2CHF3O3S/c1-4(2-6,3-7)5(8)9;2*2-1(3,4)8(5,6)7/h6-7H,2-3H2,1H3;2*(H,5,6,7).
What are the key properties of 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)?
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid) has a molecular weight of 435.27 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 86663656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).