mercury;2-phenylsulfanyloxybenzoate

C13H9HgO3S- — CID 3029288

IUPACmercury;2-phenylsulfanyloxybenzoate
SMILESO=C([O-])c1ccccc1OSc1ccccc1.[Hg]
InChIInChI=1S/C13H10O3S.Hg/c14-13(15)11-8-4-5-9-12(11)16-17-10-6-2-1-3-7-10;/h1-9H,(H,14,15);/p-1
InChIKeyLXTMBXRCJSCQOM-UHFFFAOYSA-M
MW445.87 g/mol
LogP2.13
Rot. Bonds4

About mercury;2-phenylsulfanyloxybenzoate

mercury;2-phenylsulfanyloxybenzoate (PubChem CID 3029288) has the molecular formula C13H9HgO3S- and a molecular weight of 445.87 g/mol. Its IUPAC name is mercury;2-phenylsulfanyloxybenzoate.

Molecular Properties

Compound Namemercury;2-phenylsulfanyloxybenzoate
PubChem CID3029288
Molecular FormulaC13H9HgO3S-
Molecular Weight445.87 g/mol
Exact Mass447.00
IUPAC Namemercury;2-phenylsulfanyloxybenzoate
SMILESO=C([O-])c1ccccc1OSc1ccccc1.[Hg]
InChIInChI=1S/C13H10O3S.Hg/c14-13(15)11-8-4-5-9-12(11)16-17-10-6-2-1-3-7-10;/h1-9H,(H,14,15);/p-1
InChIKeyLXTMBXRCJSCQOM-UHFFFAOYSA-M
XLogP2.13
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6933714
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sodium 2-iodooxybenzoate
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CID 6946814
sodium 2-(2,2,2-trifluoroethoxy)benzoate
CID 23667245
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092
disilver;phthalate
CID 21449237
pentakis(lead(2+));phthalate
CID 173427098
trimagnesium;phthalate
CID 142758668
nickel(2+);phthalate
CID 15798393
lead(2+) dihydride;phthalate
CID 155293254
calcium bis(2-[(2-methylpropan-2-yl)oxy]benzoate)
CID 141091959

Frequently Asked Questions

What is the IUPAC name of mercury;2-phenylsulfanyloxybenzoate?
The IUPAC name of mercury;2-phenylsulfanyloxybenzoate (CID 3029288) is mercury;2-phenylsulfanyloxybenzoate.
What is the SMILES notation for mercury;2-phenylsulfanyloxybenzoate?
The canonical SMILES for mercury;2-phenylsulfanyloxybenzoate is O=C([O-])c1ccccc1OSc1ccccc1.[Hg].
What is the InChIKey of mercury;2-phenylsulfanyloxybenzoate?
The InChIKey is LXTMBXRCJSCQOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10O3S.Hg/c14-13(15)11-8-4-5-9-12(11)16-17-10-6-2-1-3-7-10;/h1-9H,(H,14,15);/p-1.
What are the key properties of mercury;2-phenylsulfanyloxybenzoate?
mercury;2-phenylsulfanyloxybenzoate has a molecular weight of 445.87 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for mercury;2-phenylsulfanyloxybenzoate is sourced from PubChem (CID 3029288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).