methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate

C19H19NO7S — CID 90709101

IUPACmethyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyYAPJVXBKCPGNDP-UHFFFAOYSA-N
MW405.43 g/mol
LogP2.65
Rot. Bonds7

About methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate

methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate (PubChem CID 90709101) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
PubChem CID90709101
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)=NC(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
InChIKeyYAPJVXBKCPGNDP-UHFFFAOYSA-N
XLogP2.65
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-amino-3,5-dimethylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 123841249
benzyl N-(4-methyl-3-oxo-1-phenylpentan-2-ylidene)carbamate
CID 123514330
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
methyl 3-(7-ethyl-3-methyl-2H-indazol-5-yl)-2-phenylmethoxycarbonyliminopropanoate
CID 91556358
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate (CID 90709101) is methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate is COC(=O)C(COS(=O)(=O)c1ccc(C)cc1)=NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate?
The InChIKey is YAPJVXBKCPGNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate?
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate has a molecular weight of 405.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate is sourced from PubChem (CID 90709101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).