methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate

C21H19NO5S2 — CID 123178780

IUPACmethyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1cccc2ccccc12)Sc1ccc(C)cc1
InChIInChI=1S/C21H19NO5S2/c1-15-10-12-18(13-11-15)28-20(21(23)26-2)22-27-29(24,25)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,14H2,1-2H3
InChIKeyXYVQDJVIIKHQJV-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.27
Rot. Bonds5

About methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate

methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate (PubChem CID 123178780) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
PubChem CID123178780
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC Namemethyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1cccc2ccccc12)Sc1ccc(C)cc1
InChIInChI=1S/C21H19NO5S2/c1-15-10-12-18(13-11-15)28-20(21(23)26-2)22-27-29(24,25)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,14H2,1-2H3
InChIKeyXYVQDJVIIKHQJV-UHFFFAOYSA-N
XLogP4.27
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate 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 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123150272
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123148016
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
(6-methylnaphthalen-1-yl)methanesulfonic acid
CID 142857343
methyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-naphthalen-1-ylaziridine-2-carboxylate
CID 101217309
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208862
1-(4-methylphenyl)-3-naphthalen-1-ylpropan-1-one
CID 82185648
4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
CID 83970878
2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate?
The IUPAC name of methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate (CID 123178780) is methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate.
What is the SMILES notation for methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate?
The canonical SMILES for methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate is COC(=O)C(=NOS(=O)(=O)Cc1cccc2ccccc12)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate?
The InChIKey is XYVQDJVIIKHQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-15-10-12-18(13-11-15)28-20(21(23)26-2)22-27-29(24,25)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-13H,14H2,1-2H3.
What are the key properties of methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate?
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate has a molecular weight of 429.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate is sourced from PubChem (CID 123178780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).