quinolin-8-yl 2-nitrobenzenesulfonate

C15H10N2O5S — CID 3132617

IUPACquinolin-8-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C15H10N2O5S/c18-17(19)12-7-1-2-9-14(12)23(20,21)22-13-8-3-5-11-6-4-10-16-15(11)13/h1-10H
InChIKeyKZXNKMHFQLSRAU-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.91
Rot. Bonds4

About quinolin-8-yl 2-nitrobenzenesulfonate

quinolin-8-yl 2-nitrobenzenesulfonate (PubChem CID 3132617) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is quinolin-8-yl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Namequinolin-8-yl 2-nitrobenzenesulfonate
PubChem CID3132617
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Namequinolin-8-yl 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C15H10N2O5S/c18-17(19)12-7-1-2-9-14(12)23(20,21)22-13-8-3-5-11-6-4-10-16-15(11)13/h1-10H
InChIKeyKZXNKMHFQLSRAU-UHFFFAOYSA-N
XLogP2.91
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.91
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 quinolin-8-yl 2-nitrobenzenesulfonate?
The IUPAC name of quinolin-8-yl 2-nitrobenzenesulfonate (CID 3132617) is quinolin-8-yl 2-nitrobenzenesulfonate.
What is the SMILES notation for quinolin-8-yl 2-nitrobenzenesulfonate?
The canonical SMILES for quinolin-8-yl 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 2-nitrobenzenesulfonate?
The InChIKey is KZXNKMHFQLSRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-17(19)12-7-1-2-9-14(12)23(20,21)22-13-8-3-5-11-6-4-10-16-15(11)13/h1-10H.
What are the key properties of quinolin-8-yl 2-nitrobenzenesulfonate?
quinolin-8-yl 2-nitrobenzenesulfonate has a molecular weight of 330.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-nitrobenzenesulfonate is sourced from PubChem (CID 3132617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).