3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium

C19H16N2O8S — CID 139085115

IUPAC3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=[N+]([O-])c1ccc(Cc2cc[nH+]cc2)cc1
InChIInChI=1S/C12H10N2O2.C7H6O6S/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H,9H2;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyZBDPSZYFGDDJNV-UHFFFAOYSA-N
MW432.41 g/mol
LogP1.99
Rot. Bonds5

About 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium

3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium (PubChem CID 139085115) has the molecular formula C19H16N2O8S and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium
PubChem CID139085115
Molecular FormulaC19H16N2O8S
Molecular Weight432.41 g/mol
Exact Mass432.06
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium
SMILESO=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=[N+]([O-])c1ccc(Cc2cc[nH+]cc2)cc1
InChIInChI=1S/C12H10N2O2.C7H6O6S/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H,9H2;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyZBDPSZYFGDDJNV-UHFFFAOYSA-N
XLogP1.99
TPSA172.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium (CID 139085115) is 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium is O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.O=[N+]([O-])c1ccc(Cc2cc[nH+]cc2)cc1.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium?
The InChIKey is ZBDPSZYFGDDJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2.C7H6O6S/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H,9H2;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium?
3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium has a molecular weight of 432.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;4-[(4-nitrophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 139085115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).