3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium

C19H14N2O6S — CID 139067464

IUPAC3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O6S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyOPARUZBQVHXXCM-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.20
Rot. Bonds2

About 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium

3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium (PubChem CID 139067464) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium
PubChem CID139067464
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O6S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyOPARUZBQVHXXCM-UHFFFAOYSA-N
XLogP2.20
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium (CID 139067464) is 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium?
The InChIKey is OPARUZBQVHXXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C7H6O6S/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium?
3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium has a molecular weight of 398.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;1,10-phenanthrolin-10-ium is sourced from PubChem (CID 139067464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).