magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate

C14H8MgO4S2 — CID 18948173

IUPACmagnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/C14H10O4S2.Mg/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyNVRPSQUOCFNHHI-UHFFFAOYSA-L
MW328.65 g/mol
LogP0.83
Rot. Bonds5

About magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate

magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate (PubChem CID 18948173) has the molecular formula C14H8MgO4S2 and a molecular weight of 328.65 g/mol. Its IUPAC name is magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate.

Molecular Properties

Compound Namemagnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
PubChem CID18948173
Molecular FormulaC14H8MgO4S2
Molecular Weight328.65 g/mol
Exact Mass327.97
IUPAC Namemagnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate
SMILESO=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].[Mg+2]
InChIInChI=1S/C14H10O4S2.Mg/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2
InChIKeyNVRPSQUOCFNHHI-UHFFFAOYSA-L
XLogP0.83
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylbenzoate
CID 6932478
trimagnesium;phthalate
CID 142758668
pentakis(lead(2+));phthalate
CID 173427098
disilver;phthalate
CID 21449237
lead(2+) dihydride;phthalate
CID 155293254
nickel(2+);phthalate
CID 15798393
bis(lead(2+));phthalate;dihydroxide
CID 102446618
disodium;hydron;phthalate
CID 23089010
2-[(2-carboxyphenyl)disulfanyl]benzoic acid;triphenylphosphane
CID 175488218
strontium;barium(2+);phthalate;zirconium(4+)
CID 174634619
sodium (2-carboxylatophenyl)sulfanyl-ethylmercury
CID 16684434
2-(2-sulfamoylphenyl)sulfanylbenzoate
CID 6924052

Frequently Asked Questions

What is the IUPAC name of magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate?
The IUPAC name of magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate (CID 18948173) is magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate.
What is the SMILES notation for magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate?
The canonical SMILES for magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate is O=C([O-])c1ccccc1SSc1ccccc1C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate?
The InChIKey is NVRPSQUOCFNHHI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4S2.Mg/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18;/h1-8H,(H,15,16)(H,17,18);/q;+2/p-2.
What are the key properties of magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate?
magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate has a molecular weight of 328.65 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 2-[(2-carboxylatophenyl)disulfanyl]benzoate is sourced from PubChem (CID 18948173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).