azane;2-(benzenesulfonyl)-2-nitroacetic acid

C8H10N2O6S — CID 173138811

IUPACazane;2-(benzenesulfonyl)-2-nitroacetic acid
SMILESN.O=C(O)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H7NO6S.H3N/c10-8(11)7(9(12)13)16(14,15)6-4-2-1-3-5-6;/h1-5,7H,(H,10,11);1H3
InChIKeySDLSFPRBEQDNHZ-UHFFFAOYSA-N
MW262.24 g/mol
LogP0.31
Rot. Bonds4

About azane;2-(benzenesulfonyl)-2-nitroacetic acid

azane;2-(benzenesulfonyl)-2-nitroacetic acid (PubChem CID 173138811) has the molecular formula C8H10N2O6S and a molecular weight of 262.24 g/mol. Its IUPAC name is azane;2-(benzenesulfonyl)-2-nitroacetic acid.

Molecular Properties

Compound Nameazane;2-(benzenesulfonyl)-2-nitroacetic acid
PubChem CID173138811
Molecular FormulaC8H10N2O6S
Molecular Weight262.24 g/mol
Exact Mass262.03
IUPAC Nameazane;2-(benzenesulfonyl)-2-nitroacetic acid
SMILESN.O=C(O)C([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H7NO6S.H3N/c10-8(11)7(9(12)13)16(14,15)6-4-2-1-3-5-6;/h1-5,7H,(H,10,11);1H3
InChIKeySDLSFPRBEQDNHZ-UHFFFAOYSA-N
XLogP0.31
TPSA149.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
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'}

Analyze azane;2-(benzenesulfonyl)-2-nitroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of azane;2-(benzenesulfonyl)-2-nitroacetic acid?
The IUPAC name of azane;2-(benzenesulfonyl)-2-nitroacetic acid (CID 173138811) is azane;2-(benzenesulfonyl)-2-nitroacetic acid.
What is the SMILES notation for azane;2-(benzenesulfonyl)-2-nitroacetic acid?
The canonical SMILES for azane;2-(benzenesulfonyl)-2-nitroacetic acid is N.O=C(O)C([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of azane;2-(benzenesulfonyl)-2-nitroacetic acid?
The InChIKey is SDLSFPRBEQDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6S.H3N/c10-8(11)7(9(12)13)16(14,15)6-4-2-1-3-5-6;/h1-5,7H,(H,10,11);1H3.
What are the key properties of azane;2-(benzenesulfonyl)-2-nitroacetic acid?
azane;2-(benzenesulfonyl)-2-nitroacetic acid has a molecular weight of 262.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(benzenesulfonyl)-2-nitroacetic acid is sourced from PubChem (CID 173138811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).