CID 100987171

C17H15ClHgO3 — CID 100987171

IUPAC—
SMILESCOc1cccc(/C(=[C]/c2ccccc2)OC(C)=O)c1.[Cl-].[Hg+]
InChIInChI=1S/C17H15O3.ClH.Hg/c1-13(18)20-17(11-14-7-4-3-5-8-14)15-9-6-10-16(12-15)19-2;;/h3-10,12H,1-2H3;1H;/q;;+1/p-1
InChIKeyTWFWKCWMKMWFGV-UHFFFAOYSA-M
MW503.35 g/mol
LogP0.45
Rot. Bonds4

About CID 100987171

CID 100987171 (PubChem CID 100987171) has the molecular formula C17H15ClHgO3 and a molecular weight of 503.35 g/mol.

Molecular Properties

Compound NameCID 100987171
PubChem CID100987171
Molecular FormulaC17H15ClHgO3
Molecular Weight503.35 g/mol
Exact Mass504.04
IUPAC Name—
SMILESCOc1cccc(/C(=[C]/c2ccccc2)OC(C)=O)c1.[Cl-].[Hg+]
InChIInChI=1S/C17H15O3.ClH.Hg/c1-13(18)20-17(11-14-7-4-3-5-8-14)15-9-6-10-16(12-15)19-2;;/h3-10,12H,1-2H3;1H;/q;;+1/p-1
InChIKeyTWFWKCWMKMWFGV-UHFFFAOYSA-M
XLogP0.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 100987171?
The IUPAC name of CID 100987171 (CID 100987171) is not available.
What is the SMILES notation for CID 100987171?
The canonical SMILES for CID 100987171 is COc1cccc(/C(=[C]/c2ccccc2)OC(C)=O)c1.[Cl-].[Hg+].
What is the InChIKey of CID 100987171?
The InChIKey is TWFWKCWMKMWFGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15O3.ClH.Hg/c1-13(18)20-17(11-14-7-4-3-5-8-14)15-9-6-10-16(12-15)19-2;;/h3-10,12H,1-2H3;1H;/q;;+1/p-1.
What are the key properties of CID 100987171?
CID 100987171 has a molecular weight of 503.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100987171 is sourced from PubChem (CID 100987171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).