CID 172685149

C14H10MgO3S — CID 172685149

IUPAC—
SMILESO=S(=O)(O)c1cccc2c1ccc1ccccc12.[Mg]
InChIInChI=1S/C14H10O3S.Mg/c15-18(16,17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;/h1-9H,(H,15,16,17);
InChIKeyAXZAHFLWWKSFRO-UHFFFAOYSA-N
MW282.60 g/mol
LogP2.86
Rot. Bonds1

About CID 172685149

CID 172685149 (PubChem CID 172685149) has the molecular formula C14H10MgO3S and a molecular weight of 282.60 g/mol.

Molecular Properties

Compound NameCID 172685149
PubChem CID172685149
Molecular FormulaC14H10MgO3S
Molecular Weight282.60 g/mol
Exact Mass282.02
IUPAC Name—
SMILESO=S(=O)(O)c1cccc2c1ccc1ccccc12.[Mg]
InChIInChI=1S/C14H10O3S.Mg/c15-18(16,17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;/h1-9H,(H,15,16,17);
InChIKeyAXZAHFLWWKSFRO-UHFFFAOYSA-N
XLogP2.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172685149?
The IUPAC name of CID 172685149 (CID 172685149) is not available.
What is the SMILES notation for CID 172685149?
The canonical SMILES for CID 172685149 is O=S(=O)(O)c1cccc2c1ccc1ccccc12.[Mg].
What is the InChIKey of CID 172685149?
The InChIKey is AXZAHFLWWKSFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O3S.Mg/c15-18(16,17)14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;/h1-9H,(H,15,16,17);.
What are the key properties of CID 172685149?
CID 172685149 has a molecular weight of 282.60 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172685149 is sourced from PubChem (CID 172685149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).