methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate

C19H17NO6S — CID 54160495

IUPACmethyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc3c(ccc(C)[n+]3[O-])c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H17NO6S/c1-12-4-5-13-10-15(7-8-16(13)20(12)22)26-17-9-6-14(19(21)25-2)11-18(17)27(3,23)24/h4-11H,1-3H3
InChIKeyOOBASCGLCDVFLN-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.76
Rot. Bonds4

About methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate

methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate (PubChem CID 54160495) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate
PubChem CID54160495
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Namemethyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccc3c(ccc(C)[n+]3[O-])c2)c(S(C)(=O)=O)c1
InChIInChI=1S/C19H17NO6S/c1-12-4-5-13-10-15(7-8-16(13)20(12)22)26-17-9-6-14(19(21)25-2)11-18(17)27(3,23)24/h4-11H,1-3H3
InChIKeyOOBASCGLCDVFLN-UHFFFAOYSA-N
XLogP2.76
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate 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

methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
3-methylsulfonyl-4-(4-sulfamoylphenoxy)benzoic acid
CID 18788755
(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15285556
methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
CID 19360296
methyl 4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]phenoxy]-3-methylsulfonylbenzoate
CID 15285560
methyl 7-methylsulfonyloxynaphthalene-2-carboxylate
CID 59983219
methyl 4-[4-[2-(dimethylamino)ethyl]phenoxy]-3-sulfamoylbenzoate
CID 18788844
(4-methoxyphenyl)methyl 4-[(4-methoxyphenyl)methoxy]-3-methylsulfonylbenzoate
CID 142526940
methyl 4-[4-(4-methoxycarbonylphenoxy)-3-methylphenoxy]benzoate
CID 161428030
methyl 4-(3-bromo-2,6-dimethyl-4-methylsulfonylphenoxy)benzoate
CID 175194519
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate (CID 54160495) is methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate is COC(=O)c1ccc(Oc2ccc3c(ccc(C)[n+]3[O-])c2)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate?
The InChIKey is OOBASCGLCDVFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-12-4-5-13-10-15(7-8-16(13)20(12)22)26-17-9-6-14(19(21)25-2)11-18(17)27(3,23)24/h4-11H,1-3H3.
What are the key properties of methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate?
methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate has a molecular weight of 387.41 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate is sourced from PubChem (CID 54160495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).