acetyloxy-(2-hydroxy-5-sulfophenyl)mercury

C8H8HgO6S — CID 146037502

IUPACacetyloxy-(2-hydroxy-5-sulfophenyl)mercury
SMILESCC(=O)O[Hg]c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C6H5O4S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4,7H,(H,8,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyTZMDCRDPGFAFGV-UHFFFAOYSA-M
MW432.80 g/mol
LogP-0.18
Rot. Bonds3

About acetyloxy-(2-hydroxy-5-sulfophenyl)mercury

acetyloxy-(2-hydroxy-5-sulfophenyl)mercury (PubChem CID 146037502) has the molecular formula C8H8HgO6S and a molecular weight of 432.80 g/mol. Its IUPAC name is acetyloxy-(2-hydroxy-5-sulfophenyl)mercury.

Molecular Properties

Compound Nameacetyloxy-(2-hydroxy-5-sulfophenyl)mercury
PubChem CID146037502
Molecular FormulaC8H8HgO6S
Molecular Weight432.80 g/mol
Exact Mass433.97
IUPAC Nameacetyloxy-(2-hydroxy-5-sulfophenyl)mercury
SMILESCC(=O)O[Hg]c1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C6H5O4S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4,7H,(H,8,9,10);1H3,(H,3,4);/q;;+1/p-1
InChIKeyTZMDCRDPGFAFGV-UHFFFAOYSA-M
XLogP-0.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.80
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxy-(2-hydroxy-5-sulfophenyl)mercury?
The IUPAC name of acetyloxy-(2-hydroxy-5-sulfophenyl)mercury (CID 146037502) is acetyloxy-(2-hydroxy-5-sulfophenyl)mercury.
What is the SMILES notation for acetyloxy-(2-hydroxy-5-sulfophenyl)mercury?
The canonical SMILES for acetyloxy-(2-hydroxy-5-sulfophenyl)mercury is CC(=O)O[Hg]c1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of acetyloxy-(2-hydroxy-5-sulfophenyl)mercury?
The InChIKey is TZMDCRDPGFAFGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5O4S.C2H4O2.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;1-2(3)4;/h1,3-4,7H,(H,8,9,10);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-(2-hydroxy-5-sulfophenyl)mercury?
acetyloxy-(2-hydroxy-5-sulfophenyl)mercury has a molecular weight of 432.80 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-(2-hydroxy-5-sulfophenyl)mercury is sourced from PubChem (CID 146037502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).