(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate

C16H11ClN2O5S — CID 52567644

IUPAC(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2n1
InChIInChI=1S/C16H11ClN2O5S/c1-10-5-6-11-3-2-4-14(16(11)18-10)24-25(22,23)15-8-7-12(17)9-13(15)19(20)21/h2-9H,1H3
InChIKeyFKKFOOHLUITSMY-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.87
Rot. Bonds4

About (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate

(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate (PubChem CID 52567644) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
PubChem CID52567644
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2n1
InChIInChI=1S/C16H11ClN2O5S/c1-10-5-6-11-3-2-4-14(16(11)18-10)24-25(22,23)15-8-7-12(17)9-13(15)19(20)21/h2-9H,1H3
InChIKeyFKKFOOHLUITSMY-UHFFFAOYSA-N
XLogP3.87
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.87
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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Related Compounds

(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
CID 31391529
(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
CID 2280505
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
2-methyl-8-[4-(2-nitrophenoxy)butoxy]quinoline
CID 2182124
4-methoxy-N-(2-methylquinolin-8-yl)-2-nitrobenzenesulfonamide
CID 23631949

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate (CID 52567644) is (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate?
The InChIKey is FKKFOOHLUITSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c1-10-5-6-11-3-2-4-14(16(11)18-10)24-25(22,23)15-8-7-12(17)9-13(15)19(20)21/h2-9H,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate?
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate has a molecular weight of 378.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate is sourced from PubChem (CID 52567644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).