CID 87135546

C12H12NO2PbS- — CID 87135546

IUPAC—
SMILESCN(C)c1cccc2c(S(=O)[O-])cccc12.[Pb]
InChIInChI=1S/C12H13NO2S.Pb/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)16(14)15;/h3-8H,1-2H3,(H,14,15);/p-1
InChIKeyDZYWVNNYPQDOCM-UHFFFAOYSA-M
MW441.50 g/mol
LogP1.76
Rot. Bonds2

About CID 87135546

CID 87135546 (PubChem CID 87135546) has the molecular formula C12H12NO2PbS- and a molecular weight of 441.50 g/mol.

Molecular Properties

Compound NameCID 87135546
PubChem CID87135546
Molecular FormulaC12H12NO2PbS-
Molecular Weight441.50 g/mol
Exact Mass442.04
IUPAC Name—
SMILESCN(C)c1cccc2c(S(=O)[O-])cccc12.[Pb]
InChIInChI=1S/C12H13NO2S.Pb/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)16(14)15;/h3-8H,1-2H3,(H,14,15);/p-1
InChIKeyDZYWVNNYPQDOCM-UHFFFAOYSA-M
XLogP1.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87135546?
The IUPAC name of CID 87135546 (CID 87135546) is not available.
What is the SMILES notation for CID 87135546?
The canonical SMILES for CID 87135546 is CN(C)c1cccc2c(S(=O)[O-])cccc12.[Pb].
What is the InChIKey of CID 87135546?
The InChIKey is DZYWVNNYPQDOCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO2S.Pb/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)16(14)15;/h3-8H,1-2H3,(H,14,15);/p-1.
What are the key properties of CID 87135546?
CID 87135546 has a molecular weight of 441.50 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87135546 is sourced from PubChem (CID 87135546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).