4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate

C19H18N2O7S — CID 139060202

IUPAC4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate
SMILESO.O.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O5S.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);2*1H2
InChIKeyRFMDFWJWKNGHCZ-UHFFFAOYSA-N
MW418.43 g/mol
LogP0.84
Rot. Bonds2

About 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate

4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate (PubChem CID 139060202) has the molecular formula C19H18N2O7S and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate.

Molecular Properties

Compound Name4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate
PubChem CID139060202
Molecular FormulaC19H18N2O7S
Molecular Weight418.43 g/mol
Exact Mass418.08
IUPAC Name4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate
SMILESO.O.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C7H6O5S.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);2*1H2
InChIKeyRFMDFWJWKNGHCZ-UHFFFAOYSA-N
XLogP0.84
TPSA184.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(3-Sulfamoylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57390927
5-(3-Methylsulfonylphenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57393278
Tryptamine sulfonamide, 33
CID 24825396
6,6-Dioxo-5,6-dihydro-6lambda*6*-thia-4,5-diaza-chrysene-9-carboxylic acid methyl ester
CID 60164307
4-[(3-cyano-1H-indol-7-yl)sulfamoyl]benzoic acid
CID 10617187
2-(Benzenesulfonamido)-4-quinolin-5-ylbenzoic acid
CID 76332735
4-(3H-Pyrrolo[2,3-c]quinolin-4-yl)benzoic acid
CID 145957231
4-Phenyl-8-(pyridin-2-ylsulfonylamino)quinoline-2-carboxylic acid
CID 168510355
5-Phenyl-8-(pyridin-2-ylsulfonylamino)quinoline-2-carboxylic acid
CID 169449988
8-(Quinolin-8-ylsulfonylamino)quinoline-2-carboxylic acid
CID 172444160
8-(Pyridin-2-ylsulfonylamino)quinoline-2-carboxylic acid
CID 172455547
4-(3-Aminophenyl)-8-(pyridin-2-ylsulfonylamino)quinoline-2-carboxylic acid
CID 172461730

Frequently Asked Questions

What is the IUPAC name of 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate?
The IUPAC name of 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate (CID 139060202) is 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate.
What is the SMILES notation for 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate?
The canonical SMILES for 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate is O.O.O=C(O)c1ccc(S(=O)(=O)[O-])cc1.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate?
The InChIKey is RFMDFWJWKNGHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C7H6O5S.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-8H;1-4H,(H,8,9)(H,10,11,12);2*1H2.
What are the key properties of 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate?
4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate has a molecular weight of 418.43 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxybenzenesulfonate;1,10-phenanthrolin-10-ium;dihydrate is sourced from PubChem (CID 139060202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).