(5-nitroquinolin-8-yl) naphthalene-2-sulfonate

C19H12N2O5S — CID 3108177

IUPAC(5-nitroquinolin-8-yl) naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12
InChIInChI=1S/C19H12N2O5S/c22-21(23)17-9-10-18(19-16(17)6-3-11-20-19)26-27(24,25)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H
InChIKeyGUBQPEPXTZOSOV-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.06
Rot. Bonds4

About (5-nitroquinolin-8-yl) naphthalene-2-sulfonate

(5-nitroquinolin-8-yl) naphthalene-2-sulfonate (PubChem CID 3108177) has the molecular formula C19H12N2O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl) naphthalene-2-sulfonate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl) naphthalene-2-sulfonate
PubChem CID3108177
Molecular FormulaC19H12N2O5S
Molecular Weight380.38 g/mol
Exact Mass380.05
IUPAC Name(5-nitroquinolin-8-yl) naphthalene-2-sulfonate
SMILESO=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12
InChIInChI=1S/C19H12N2O5S/c22-21(23)17-9-10-18(19-16(17)6-3-11-20-19)26-27(24,25)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H
InChIKeyGUBQPEPXTZOSOV-UHFFFAOYSA-N
XLogP4.06
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl) naphthalene-2-sulfonate?
The IUPAC name of (5-nitroquinolin-8-yl) naphthalene-2-sulfonate (CID 3108177) is (5-nitroquinolin-8-yl) naphthalene-2-sulfonate.
What is the SMILES notation for (5-nitroquinolin-8-yl) naphthalene-2-sulfonate?
The canonical SMILES for (5-nitroquinolin-8-yl) naphthalene-2-sulfonate is O=[N+]([O-])c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12.
What is the InChIKey of (5-nitroquinolin-8-yl) naphthalene-2-sulfonate?
The InChIKey is GUBQPEPXTZOSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O5S/c22-21(23)17-9-10-18(19-16(17)6-3-11-20-19)26-27(24,25)15-8-7-13-4-1-2-5-14(13)12-15/h1-12H.
What are the key properties of (5-nitroquinolin-8-yl) naphthalene-2-sulfonate?
(5-nitroquinolin-8-yl) naphthalene-2-sulfonate has a molecular weight of 380.38 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl) naphthalene-2-sulfonate is sourced from PubChem (CID 3108177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).