1,2-dinitrosoethanesulfonic acid

C2H4N2O5S — CID 91358755

IUPAC1,2-dinitrosoethanesulfonic acid
SMILESO=NCC(N=O)S(=O)(=O)O
InChIInChI=1S/C2H4N2O5S/c5-3-1-2(4-6)10(7,8)9/h2H,1H2,(H,7,8,9)
InChIKeyKTKXXEPOHWUOOA-UHFFFAOYSA-N
MW168.13 g/mol
LogP-0.27
Rot. Bonds4

About 1,2-dinitrosoethanesulfonic acid

1,2-dinitrosoethanesulfonic acid (PubChem CID 91358755) has the molecular formula C2H4N2O5S and a molecular weight of 168.13 g/mol. Its IUPAC name is 1,2-dinitrosoethanesulfonic acid.

Molecular Properties

Compound Name1,2-dinitrosoethanesulfonic acid
PubChem CID91358755
Molecular FormulaC2H4N2O5S
Molecular Weight168.13 g/mol
Exact Mass167.98
IUPAC Name1,2-dinitrosoethanesulfonic acid
SMILESO=NCC(N=O)S(=O)(=O)O
InChIInChI=1S/C2H4N2O5S/c5-3-1-2(4-6)10(7,8)9/h2H,1H2,(H,7,8,9)
InChIKeyKTKXXEPOHWUOOA-UHFFFAOYSA-N
XLogP-0.27
TPSA113.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.13
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethane-1,1-disulfonic acid
CID 18781737
N-(1,3,4-trinitrosobutan-2-ylidene)hydroxylamine
CID 57038611
(2S)-1,2,4-trinitrosobutane
CID 121451530
ethane-1,1-disulfonic acid;ethanesulfonamide
CID 174583583
CID 131884696
CID 131884696
azane;nitrous acid;sulfuric acid
CID 161480385
nitrous acid;silver;sulfuric acid
CID 173365762
1-nitrosopropan-2-amine
CID 22057579
(2S)-4-iodo-1-nitrosobutan-2-ol
CID 88991296
azane;propan-2-ol;sulfuric acid
CID 174667034
copper;difluoromethanesulfonic acid
CID 174361368
sodium propane-2-sulfonic acid
CID 23363435

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitrosoethanesulfonic acid?
The IUPAC name of 1,2-dinitrosoethanesulfonic acid (CID 91358755) is 1,2-dinitrosoethanesulfonic acid.
What is the SMILES notation for 1,2-dinitrosoethanesulfonic acid?
The canonical SMILES for 1,2-dinitrosoethanesulfonic acid is O=NCC(N=O)S(=O)(=O)O.
What is the InChIKey of 1,2-dinitrosoethanesulfonic acid?
The InChIKey is KTKXXEPOHWUOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4N2O5S/c5-3-1-2(4-6)10(7,8)9/h2H,1H2,(H,7,8,9).
What are the key properties of 1,2-dinitrosoethanesulfonic acid?
1,2-dinitrosoethanesulfonic acid has a molecular weight of 168.13 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitrosoethanesulfonic acid is sourced from PubChem (CID 91358755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).