9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate

C14H7N2O7S- — CID 143413973

IUPAC9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate
SMILESO=C([O-])c1ccc2c(S(=O)(=O)O)cc3ccc(C(=O)O)nc3c2n1
InChIInChI=1S/C14H8N2O7S/c17-13(18)8-3-1-6-5-10(24(21,22)23)7-2-4-9(14(19)20)16-12(7)11(6)15-8/h1-5H,(H,17,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyWKUFPPAOAOPTOQ-UHFFFAOYSA-M
MW347.28 g/mol
LogP0.09
Rot. Bonds3

About 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate

9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate (PubChem CID 143413973) has the molecular formula C14H7N2O7S- and a molecular weight of 347.28 g/mol. Its IUPAC name is 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate.

Molecular Properties

Compound Name9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate
PubChem CID143413973
Molecular FormulaC14H7N2O7S-
Molecular Weight347.28 g/mol
Exact Mass347.00
IUPAC Name9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate
SMILESO=C([O-])c1ccc2c(S(=O)(=O)O)cc3ccc(C(=O)O)nc3c2n1
InChIInChI=1S/C14H8N2O7S/c17-13(18)8-3-1-6-5-10(24(21,22)23)7-2-4-9(14(19)20)16-12(7)11(6)15-8/h1-5H,(H,17,18)(H,19,20)(H,21,22,23)/p-1
InChIKeyWKUFPPAOAOPTOQ-UHFFFAOYSA-M
XLogP0.09
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

4,5-dicarboxy-1,8-disulfoacridine-3,6-dicarboxylate
CID 102001708
benzene;europium;1,10-phenanthroline-2,9-dicarboxylic acid
CID 161453399
1-hydroxy-4,7-disulfonaphthalene-2-carboxylic acid
CID 5250962
naphthalene-2,3,6-trisulfonic acid
CID 42609669
8-amino-5-[(8-sulfoquinolin-3-yl)diazenyl]quinoline-2-carboxylic acid
CID 146960262
quinoline-2,8-dicarboxylic acid
CID 19033995
6,8-dichloroquinoline-2-carboxylic acid
CID 82243861
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
2-carboxyquinolin-8-olate
CID 54696394
bis(2-carboxyquinolin-8-olate);europium(2+)
CID 87928997
copper bis(2-carboxyquinolin-8-olate)
CID 54720975
tris(2-carboxyquinolin-8-olate);terbium(3+)
CID 157443748

Frequently Asked Questions

What is the IUPAC name of 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate?
The IUPAC name of 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate (CID 143413973) is 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate.
What is the SMILES notation for 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate?
The canonical SMILES for 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate is O=C([O-])c1ccc2c(S(=O)(=O)O)cc3ccc(C(=O)O)nc3c2n1.
What is the InChIKey of 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate?
The InChIKey is WKUFPPAOAOPTOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H8N2O7S/c17-13(18)8-3-1-6-5-10(24(21,22)23)7-2-4-9(14(19)20)16-12(7)11(6)15-8/h1-5H,(H,17,18)(H,19,20)(H,21,22,23)/p-1.
What are the key properties of 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate?
9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate has a molecular weight of 347.28 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-carboxy-5-sulfo-1,10-phenanthroline-2-carboxylate is sourced from PubChem (CID 143413973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).