quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate

C17H11N3O7S — CID 5261830

IUPACquinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc2cccnc12
InChIInChI=1S/C17H11N3O7S/c21-16(27-14-5-1-3-11-4-2-8-18-17(11)14)10-28(26)15-7-6-12(19(22)23)9-13(15)20(24)25/h1-9H,10H2
InChIKeyIPKCNBOLTKRIJK-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.76
Rot. Bonds6

About quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate

quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate (PubChem CID 5261830) has the molecular formula C17H11N3O7S and a molecular weight of 401.36 g/mol. Its IUPAC name is quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate.

Molecular Properties

Compound Namequinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
PubChem CID5261830
Molecular FormulaC17H11N3O7S
Molecular Weight401.36 g/mol
Exact Mass401.03
IUPAC Namequinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
SMILESO=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc2cccnc12
InChIInChI=1S/C17H11N3O7S/c21-16(27-14-5-1-3-11-4-2-8-18-17(11)14)10-28(26)15-7-6-12(19(22)23)9-13(15)20(24)25/h1-9H,10H2
InChIKeyIPKCNBOLTKRIJK-UHFFFAOYSA-N
XLogP2.76
TPSA142.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

quinolin-8-yl 2,5-dinitrobenzoate
CID 3124826
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832
8-(2,4-dinitrophenoxy)quinoline
CID 1422298
quinolin-8-yl N-(2-chloro-4-nitrophenyl)carbamate
CID 3325458
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
6,8-dinitroquinoline
CID 11106850
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
quinolin-8-yl N-(4-chloro-3-nitrophenyl)carbamate
CID 5141993
(2,4-dinitrophenyl) 2-aminoacetate
CID 25182265
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate?
The IUPAC name of quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate (CID 5261830) is quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate.
What is the SMILES notation for quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate?
The canonical SMILES for quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate is O=C(CS(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate?
The InChIKey is IPKCNBOLTKRIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O7S/c21-16(27-14-5-1-3-11-4-2-8-18-17(11)14)10-28(26)15-7-6-12(19(22)23)9-13(15)20(24)25/h1-9H,10H2.
What are the key properties of quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate?
quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate has a molecular weight of 401.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate is sourced from PubChem (CID 5261830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).