benzoyloxy-[(2-sulfanylphenyl)methyl]mercury

C14H12HgO2S — CID 141017456

IUPACbenzoyloxy-[(2-sulfanylphenyl)methyl]mercury
SMILESO=C(O[Hg]Cc1ccccc1S)c1ccccc1
InChIInChI=1S/C7H6O2.C7H7S.Hg/c8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-7(6)8;/h1-5H,(H,8,9);2-5,8H,1H2;/q;;+1/p-1
InChIKeyFJZACWNGDBFHBD-UHFFFAOYSA-M
MW444.91 g/mol
LogP3.33
Rot. Bonds4

About benzoyloxy-[(2-sulfanylphenyl)methyl]mercury

benzoyloxy-[(2-sulfanylphenyl)methyl]mercury (PubChem CID 141017456) has the molecular formula C14H12HgO2S and a molecular weight of 444.91 g/mol. Its IUPAC name is benzoyloxy-[(2-sulfanylphenyl)methyl]mercury.

Molecular Properties

Compound Namebenzoyloxy-[(2-sulfanylphenyl)methyl]mercury
PubChem CID141017456
Molecular FormulaC14H12HgO2S
Molecular Weight444.91 g/mol
Exact Mass446.03
IUPAC Namebenzoyloxy-[(2-sulfanylphenyl)methyl]mercury
SMILESO=C(O[Hg]Cc1ccccc1S)c1ccccc1
InChIInChI=1S/C7H6O2.C7H7S.Hg/c8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-7(6)8;/h1-5H,(H,8,9);2-5,8H,1H2;/q;;+1/p-1
InChIKeyFJZACWNGDBFHBD-UHFFFAOYSA-M
XLogP3.33
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzoyloxy(chloro)mercury
CID 70255792
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
benzoyl benzenecarboperoxoate;hydron
CID 20524010
phenacyl 2-sulfanylbenzoate
CID 135032600
2,2,2-trihydroxyethyl benzoate
CID 150026963
1,2,2-trichloroethyl benzoate
CID 67853900
benzoyl 2-(3-sulfanylpentyl)benzoate
CID 174771452
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031

Frequently Asked Questions

What is the IUPAC name of benzoyloxy-[(2-sulfanylphenyl)methyl]mercury?
The IUPAC name of benzoyloxy-[(2-sulfanylphenyl)methyl]mercury (CID 141017456) is benzoyloxy-[(2-sulfanylphenyl)methyl]mercury.
What is the SMILES notation for benzoyloxy-[(2-sulfanylphenyl)methyl]mercury?
The canonical SMILES for benzoyloxy-[(2-sulfanylphenyl)methyl]mercury is O=C(O[Hg]Cc1ccccc1S)c1ccccc1.
What is the InChIKey of benzoyloxy-[(2-sulfanylphenyl)methyl]mercury?
The InChIKey is FJZACWNGDBFHBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C7H7S.Hg/c8-7(9)6-4-2-1-3-5-6;1-6-4-2-3-5-7(6)8;/h1-5H,(H,8,9);2-5,8H,1H2;/q;;+1/p-1.
What are the key properties of benzoyloxy-[(2-sulfanylphenyl)methyl]mercury?
benzoyloxy-[(2-sulfanylphenyl)methyl]mercury has a molecular weight of 444.91 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-[(2-sulfanylphenyl)methyl]mercury is sourced from PubChem (CID 141017456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).