4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline

C20H12N2O7PbS — CID 139196022

IUPAC4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline
SMILESO=C([O-])c1ccc(C(=O)O)c(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O7S.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;/h1-8H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;;+2/p-2
InChIKeyGCOJQPZDCPXONX-UHFFFAOYSA-L
MW631.59 g/mol
LogP1.05
Rot. Bonds3

About 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline

4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline (PubChem CID 139196022) has the molecular formula C20H12N2O7PbS and a molecular weight of 631.59 g/mol. Its IUPAC name is 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline.

Molecular Properties

Compound Name4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline
PubChem CID139196022
Molecular FormulaC20H12N2O7PbS
Molecular Weight631.59 g/mol
Exact Mass632.01
IUPAC Name4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline
SMILESO=C([O-])c1ccc(C(=O)O)c(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C8H6O7S.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;/h1-8H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;;+2/p-2
InChIKeyGCOJQPZDCPXONX-UHFFFAOYSA-L
XLogP1.05
TPSA160.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.59
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline?
The IUPAC name of 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline (CID 139196022) is 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline.
What is the SMILES notation for 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline?
The canonical SMILES for 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline is O=C([O-])c1ccc(C(=O)O)c(S(=O)(=O)[O-])c1.[Pb+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline?
The InChIKey is GCOJQPZDCPXONX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H8N2.C8H6O7S.Pb/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15;/h1-8H;1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;;+2/p-2.
What are the key properties of 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline?
4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline has a molecular weight of 631.59 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-3-sulfonatobenzoate;lead(2+);1,10-phenanthroline is sourced from PubChem (CID 139196022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).