CID 50987199

C12H10MgNO3S- — CID 50987199

IUPAC—
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Mg]
InChIInChI=1S/C12H11NO3S.Mg/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/p-1
InChIKeyQAUJHLVRMHAMGP-UHFFFAOYSA-M
MW272.59 g/mol
LogP1.95
Rot. Bonds3

About CID 50987199

CID 50987199 (PubChem CID 50987199) has the molecular formula C12H10MgNO3S- and a molecular weight of 272.59 g/mol.

Molecular Properties

Compound NameCID 50987199
PubChem CID50987199
Molecular FormulaC12H10MgNO3S-
Molecular Weight272.59 g/mol
Exact Mass272.02
IUPAC Name—
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Mg]
InChIInChI=1S/C12H11NO3S.Mg/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/p-1
InChIKeyQAUJHLVRMHAMGP-UHFFFAOYSA-M
XLogP1.95
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.59
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 50987199?
The IUPAC name of CID 50987199 (CID 50987199) is not available.
What is the SMILES notation for CID 50987199?
The canonical SMILES for CID 50987199 is O=S(=O)([O-])c1ccc(Nc2ccccc2)cc1.[Mg].
What is the InChIKey of CID 50987199?
The InChIKey is QAUJHLVRMHAMGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO3S.Mg/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);/p-1.
What are the key properties of CID 50987199?
CID 50987199 has a molecular weight of 272.59 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50987199 is sourced from PubChem (CID 50987199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).