(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate

C18H16N2O5S — CID 26528996

IUPAC(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)c2n1
InChIInChI=1S/C18H16N2O5S/c1-11-9-15(20(21)22)10-17(13(11)3)26(23,24)25-16-6-4-5-14-8-7-12(2)19-18(14)16/h4-10H,1-3H3
InChIKeyDVOSMKMKKZFICU-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.84
Rot. Bonds4

About (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate

(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate (PubChem CID 26528996) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
PubChem CID26528996
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)c2n1
InChIInChI=1S/C18H16N2O5S/c1-11-9-15(20(21)22)10-17(13(11)3)26(23,24)25-16-6-4-5-14-8-7-12(2)19-18(14)16/h4-10H,1-3H3
InChIKeyDVOSMKMKKZFICU-UHFFFAOYSA-N
XLogP3.84
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.84
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

quinolin-8-yl 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26526896
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
CID 2280505
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
CID 31391529
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
2-methyl-N-(2-methylquinolin-8-yl)-5-nitrobenzenesulfonamide
CID 16759952
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate (CID 26528996) is (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3cc([N+](=O)[O-])cc(C)c3C)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate?
The InChIKey is DVOSMKMKKZFICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-11-9-15(20(21)22)10-17(13(11)3)26(23,24)25-16-6-4-5-14-8-7-12(2)19-18(14)16/h4-10H,1-3H3.
What are the key properties of (2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate?
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate has a molecular weight of 372.40 g/mol, XLogP of 3.84, 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) 2,3-dimethyl-5-nitrobenzenesulfonate is sourced from PubChem (CID 26528996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).