quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate

C16H12N2O5S — CID 37476858

IUPACquinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C16H12N2O5S/c1-11-10-13(18(19)20)7-8-15(11)24(21,22)23-14-6-2-4-12-5-3-9-17-16(12)14/h2-10H,1H3
InChIKeyRGPXMOAIUBXHEV-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.22
Rot. Bonds4

About quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate

quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate (PubChem CID 37476858) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate.

Molecular Properties

Compound Namequinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
PubChem CID37476858
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Namequinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc2cccnc12
InChIInChI=1S/C16H12N2O5S/c1-11-10-13(18(19)20)7-8-15(11)24(21,22)23-14-6-2-4-12-5-3-9-17-16(12)14/h2-10H,1H3
InChIKeyRGPXMOAIUBXHEV-UHFFFAOYSA-N
XLogP3.22
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.22
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) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070
methyl 2-methyl-4-nitrobenzenesulfonate
CID 163476043
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
quinolin-8-yl 2,5-dinitrobenzoate
CID 3124826
quinolin-8-yl 4-iodobenzenesulfonate
CID 2295266
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
quinolin-8-yl 5-methylthiophene-2-sulfonate
CID 39791990

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate?
The IUPAC name of quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate (CID 37476858) is quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate.
What is the SMILES notation for quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate?
The canonical SMILES for quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate?
The InChIKey is RGPXMOAIUBXHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-11-10-13(18(19)20)7-8-15(11)24(21,22)23-14-6-2-4-12-5-3-9-17-16(12)14/h2-10H,1H3.
What are the key properties of quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate?
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate has a molecular weight of 344.35 g/mol, XLogP of 3.22, 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-methyl-4-nitrobenzenesulfonate is sourced from PubChem (CID 37476858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).