lithium nitromethylsulfonylbenzene

C7H6LiNO4S — CID 10910717

IUPAClithium nitromethylsulfonylbenzene
SMILESO=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C7H6NO4S.Li/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;/h1-6H;/q-1;+1
InChIKeyNEPGYIWMDDIIAU-UHFFFAOYSA-N
MW207.14 g/mol
LogP-2.14
Rot. Bonds3

About lithium nitromethylsulfonylbenzene

lithium nitromethylsulfonylbenzene (PubChem CID 10910717) has the molecular formula C7H6LiNO4S and a molecular weight of 207.14 g/mol. Its IUPAC name is lithium nitromethylsulfonylbenzene.

Molecular Properties

Compound Namelithium nitromethylsulfonylbenzene
PubChem CID10910717
Molecular FormulaC7H6LiNO4S
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Namelithium nitromethylsulfonylbenzene
SMILESO=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Li+]
InChIInChI=1S/C7H6NO4S.Li/c9-8(10)6-13(11,12)7-4-2-1-3-5-7;/h1-6H;/q-1;+1
InChIKeyNEPGYIWMDDIIAU-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 ≤ 500207.14
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'}

Analyze lithium nitromethylsulfonylbenzene 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 lithium nitromethylsulfonylbenzene?
The IUPAC name of lithium nitromethylsulfonylbenzene (CID 10910717) is lithium nitromethylsulfonylbenzene.
What is the SMILES notation for lithium nitromethylsulfonylbenzene?
The canonical SMILES for lithium nitromethylsulfonylbenzene is O=[N+]([O-])[CH-]S(=O)(=O)c1ccccc1.[Li+].
What is the InChIKey of lithium nitromethylsulfonylbenzene?
The InChIKey is NEPGYIWMDDIIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6NO4S.Li/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 lithium nitromethylsulfonylbenzene?
lithium nitromethylsulfonylbenzene has a molecular weight of 207.14 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 lithium nitromethylsulfonylbenzene is sourced from PubChem (CID 10910717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).