(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate

C3H6N2O9S2 — CID 18714872

IUPAC(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CS(=O)(=S)OO)O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O9S2/c6-4(7)12-1-3(13-5(8)9)2-16(11,15)14-10/h3,10H,1-2H2
InChIKeyUEQLKGZCRGRGPV-UHFFFAOYSA-N
MW278.22 g/mol
LogP-1.08
Rot. Bonds8

About (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate

(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate (PubChem CID 18714872) has the molecular formula C3H6N2O9S2 and a molecular weight of 278.22 g/mol. Its IUPAC name is (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate.

Molecular Properties

Compound Name(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate
PubChem CID18714872
Molecular FormulaC3H6N2O9S2
Molecular Weight278.22 g/mol
Exact Mass277.95
IUPAC Name(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CS(=O)(=S)OO)O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O9S2/c6-4(7)12-1-3(13-5(8)9)2-16(11,15)14-10/h3,10H,1-2H2
InChIKeyUEQLKGZCRGRGPV-UHFFFAOYSA-N
XLogP-1.08
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
(1-hydroxy-5,6-dinitrooxy-1-phosphonohexyl)phosphonic acid
CID 11485914
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
4-(4,5-dinitrooxypentylsulfonyl)benzoic acid
CID 59818370

Frequently Asked Questions

What is the IUPAC name of (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate?
The IUPAC name of (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate (CID 18714872) is (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate.
What is the SMILES notation for (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate?
The canonical SMILES for (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate is O=[N+]([O-])OCC(CS(=O)(=S)OO)O[N+](=O)[O-].
What is the InChIKey of (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate?
The InChIKey is UEQLKGZCRGRGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O9S2/c6-4(7)12-1-3(13-5(8)9)2-16(11,15)14-10/h3,10H,1-2H2.
What are the key properties of (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate?
(1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate has a molecular weight of 278.22 g/mol, XLogP of -1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroperoxysulfonothioyl-3-nitrooxypropan-2-yl) nitrate is sourced from PubChem (CID 18714872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).