sodium nitromethylsulfonylbenzene

C7H6NNaO4S — CID 12688373

IUPACsodium nitromethylsulfonylbenzene
SMILESO=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C7H6NO4S.Na/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;/h1-6H;/q-1;+1
InChIKeyBJDGLVDEQILJTE-UHFFFAOYSA-N
MW223.19 g/mol
LogP-2.14
Rot. Bonds3

About sodium nitromethylsulfonylbenzene

sodium nitromethylsulfonylbenzene (PubChem CID 12688373) has the molecular formula C7H6NNaO4S and a molecular weight of 223.19 g/mol. Its IUPAC name is sodium nitromethylsulfonylbenzene.

Molecular Properties

Compound Namesodium nitromethylsulfonylbenzene
PubChem CID12688373
Molecular FormulaC7H6NNaO4S
Molecular Weight223.19 g/mol
Exact Mass222.99
IUPAC Namesodium nitromethylsulfonylbenzene
SMILESO=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Na+]
InChIInChI=1S/C7H6NO4S.Na/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;/h1-6H;/q-1;+1
InChIKeyBJDGLVDEQILJTE-UHFFFAOYSA-N
XLogP-2.14
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 sodium nitromethylsulfonylbenzene?
The IUPAC name of sodium nitromethylsulfonylbenzene (CID 12688373) is sodium nitromethylsulfonylbenzene.
What is the SMILES notation for sodium nitromethylsulfonylbenzene?
The canonical SMILES for sodium nitromethylsulfonylbenzene is O=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Na+].
What is the InChIKey of sodium nitromethylsulfonylbenzene?
The InChIKey is BJDGLVDEQILJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4S.Na/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;/h1-6H;/q-1;+1.
What are the key properties of sodium nitromethylsulfonylbenzene?
sodium nitromethylsulfonylbenzene has a molecular weight of 223.19 g/mol, XLogP of -2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium nitromethylsulfonylbenzene is sourced from PubChem (CID 12688373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).