nitro 2-aminoethanesulfonate

C2H6N2O5S — CID 87409443

IUPACnitro 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)O[N+](=O)[O-]
InChIInChI=1S/C2H6N2O5S/c3-1-2-10(7,8)9-4(5)6/h1-3H2
InChIKeyOYMWONQCQPGYGF-UHFFFAOYSA-N
MW170.15 g/mol
LogP-1.52
Rot. Bonds4

About nitro 2-aminoethanesulfonate

nitro 2-aminoethanesulfonate (PubChem CID 87409443) has the molecular formula C2H6N2O5S and a molecular weight of 170.15 g/mol. Its IUPAC name is nitro 2-aminoethanesulfonate.

Molecular Properties

Compound Namenitro 2-aminoethanesulfonate
PubChem CID87409443
Molecular FormulaC2H6N2O5S
Molecular Weight170.15 g/mol
Exact Mass170.00
IUPAC Namenitro 2-aminoethanesulfonate
SMILESNCCS(=O)(=O)O[N+](=O)[O-]
InChIInChI=1S/C2H6N2O5S/c3-1-2-10(7,8)9-4(5)6/h1-3H2
InChIKeyOYMWONQCQPGYGF-UHFFFAOYSA-N
XLogP-1.52
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nitro 2-aminoethanesulfonate?
The IUPAC name of nitro 2-aminoethanesulfonate (CID 87409443) is nitro 2-aminoethanesulfonate.
What is the SMILES notation for nitro 2-aminoethanesulfonate?
The canonical SMILES for nitro 2-aminoethanesulfonate is NCCS(=O)(=O)O[N+](=O)[O-].
What is the InChIKey of nitro 2-aminoethanesulfonate?
The InChIKey is OYMWONQCQPGYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6N2O5S/c3-1-2-10(7,8)9-4(5)6/h1-3H2.
What are the key properties of nitro 2-aminoethanesulfonate?
nitro 2-aminoethanesulfonate has a molecular weight of 170.15 g/mol, XLogP of -1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-aminoethanesulfonate is sourced from PubChem (CID 87409443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).