acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury

C20H20HgN2O4S — CID 102601209

IUPACacetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury
SMILESCC(=O)O[Hg]c1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1
InChIInChI=1S/C18H17N2O2S.C2H4O2.Hg/c1-20(2)17-12-6-11-16-15(17)10-7-13-18(16)23(21,22)19-14-8-4-3-5-9-14;1-2(3)4;/h4-13,19H,1-2H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeySCMNCGCPEIIYQD-UHFFFAOYSA-M
MW585.05 g/mol
LogP2.89
Rot. Bonds6

About acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury

acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury (PubChem CID 102601209) has the molecular formula C20H20HgN2O4S and a molecular weight of 585.05 g/mol. Its IUPAC name is acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury
PubChem CID102601209
Molecular FormulaC20H20HgN2O4S
Molecular Weight585.05 g/mol
Exact Mass586.09
IUPAC Nameacetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury
SMILESCC(=O)O[Hg]c1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1
InChIInChI=1S/C18H17N2O2S.C2H4O2.Hg/c1-20(2)17-12-6-11-16-15(17)10-7-13-18(16)23(21,22)19-14-8-4-3-5-9-14;1-2(3)4;/h4-13,19H,1-2H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeySCMNCGCPEIIYQD-UHFFFAOYSA-M
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.05
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury?
The IUPAC name of acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury (CID 102601209) is acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury.
What is the SMILES notation for acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury?
The canonical SMILES for acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury is CC(=O)O[Hg]c1ccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)cc1.
What is the InChIKey of acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury?
The InChIKey is SCMNCGCPEIIYQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N2O2S.C2H4O2.Hg/c1-20(2)17-12-6-11-16-15(17)10-7-13-18(16)23(21,22)19-14-8-4-3-5-9-14;1-2(3)4;/h4-13,19H,1-2H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury?
acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury has a molecular weight of 585.05 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]mercury is sourced from PubChem (CID 102601209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).