azanium 2-nitroethanesulfonate

C2H8N2O5S — CID 134586995

IUPACazanium 2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C2H5NO5S.H3N/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);1H3
InChIKeyPLWHDSFJWQNHDV-UHFFFAOYSA-N
MW172.16 g/mol
LogP-0.82
Rot. Bonds3

About azanium 2-nitroethanesulfonate

azanium 2-nitroethanesulfonate (PubChem CID 134586995) has the molecular formula C2H8N2O5S and a molecular weight of 172.16 g/mol. Its IUPAC name is azanium 2-nitroethanesulfonate.

Molecular Properties

Compound Nameazanium 2-nitroethanesulfonate
PubChem CID134586995
Molecular FormulaC2H8N2O5S
Molecular Weight172.16 g/mol
Exact Mass172.02
IUPAC Nameazanium 2-nitroethanesulfonate
SMILESO=[N+]([O-])CCS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C2H5NO5S.H3N/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);1H3
InChIKeyPLWHDSFJWQNHDV-UHFFFAOYSA-N
XLogP-0.82
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of azanium 2-nitroethanesulfonate?
The IUPAC name of azanium 2-nitroethanesulfonate (CID 134586995) is azanium 2-nitroethanesulfonate.
What is the SMILES notation for azanium 2-nitroethanesulfonate?
The canonical SMILES for azanium 2-nitroethanesulfonate is O=[N+]([O-])CCS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-nitroethanesulfonate?
The InChIKey is PLWHDSFJWQNHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5NO5S.H3N/c4-3(5)1-2-9(6,7)8;/h1-2H2,(H,6,7,8);1H3.
What are the key properties of azanium 2-nitroethanesulfonate?
azanium 2-nitroethanesulfonate has a molecular weight of 172.16 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-nitroethanesulfonate is sourced from PubChem (CID 134586995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).