methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate

C19H17NO5S2 — CID 123436601

IUPACmethyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
SMILESC#Cc1ccc(CS(=O)(=O)ON=C(Sc2ccc(C)cc2)C(=O)OC)cc1
InChIInChI=1S/C19H17NO5S2/c1-4-15-7-9-16(10-8-15)13-27(22,23)25-20-18(19(21)24-3)26-17-11-5-14(2)6-12-17/h1,5-12H,13H2,2-3H3
InChIKeyXKLQVDIKTWIICN-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate

methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123436601) has the molecular formula C19H17NO5S2 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
PubChem CID123436601
Molecular FormulaC19H17NO5S2
Molecular Weight403.48 g/mol
Exact Mass403.05
IUPAC Namemethyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
SMILESC#Cc1ccc(CS(=O)(=O)ON=C(Sc2ccc(C)cc2)C(=O)OC)cc1
InChIInChI=1S/C19H17NO5S2/c1-4-15-7-9-16(10-8-15)13-27(22,23)25-20-18(19(21)24-3)26-17-11-5-14(2)6-12-17/h1,5-12H,13H2,2-3H3
InChIKeyXKLQVDIKTWIICN-UHFFFAOYSA-N
XLogP3.10
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate 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-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
CID 123449099
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
fluoro (4-methylphenyl)methanesulfonate
CID 174842294
methyl 4-(4-methylphenyl)-2-oxobut-3-ynoate
CID 118648351
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
(4-ethynylphenyl)methanesulfonamide
CID 118609326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate (CID 123436601) is methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate is C#Cc1ccc(CS(=O)(=O)ON=C(Sc2ccc(C)cc2)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is XKLQVDIKTWIICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5S2/c1-4-15-7-9-16(10-8-15)13-27(22,23)25-20-18(19(21)24-3)26-17-11-5-14(2)6-12-17/h1,5-12H,13H2,2-3H3.
What are the key properties of methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 403.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123436601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).