methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate

C13H15NO7S — CID 102356889

IUPACmethyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OS(=O)(=O)NC(=O)OC)c1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9(12(15)19-2)11(10-7-5-4-6-8-10)21-22(17,18)14-13(16)20-3/h4-8,11H,1H2,2-3H3,(H,14,16)
InChIKeyRRLMYCHDJIHVFI-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.07
Rot. Bonds6

About methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate

methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate (PubChem CID 102356889) has the molecular formula C13H15NO7S and a molecular weight of 329.33 g/mol. Its IUPAC name is methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate
PubChem CID102356889
Molecular FormulaC13H15NO7S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Namemethyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OS(=O)(=O)NC(=O)OC)c1ccccc1
InChIInChI=1S/C13H15NO7S/c1-9(12(15)19-2)11(10-7-5-4-6-8-10)21-22(17,18)14-13(16)20-3/h4-8,11H,1H2,2-3H3,(H,14,16)
InChIKeyRRLMYCHDJIHVFI-UHFFFAOYSA-N
XLogP1.07
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[phenyl(prop-2-enoyloxy)methyl]prop-2-enoate
CID 15642603
methyl 2-[phenyl(prop-2-enoxy)methyl]prop-2-enoate
CID 11770323
methyl 2-(methoxycarbonylsulfamoylamino)-2-phenylacetate
CID 114465514
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
methyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
CID 14104123
methyl N-(benzenesulfonyl)carbamate
CID 676519

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate (CID 102356889) is methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OS(=O)(=O)NC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate?
The InChIKey is RRLMYCHDJIHVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7S/c1-9(12(15)19-2)11(10-7-5-4-6-8-10)21-22(17,18)14-13(16)20-3/h4-8,11H,1H2,2-3H3,(H,14,16).
What are the key properties of methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate?
methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate has a molecular weight of 329.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methoxycarbonylsulfamoyloxy(phenyl)methyl]prop-2-enoate is sourced from PubChem (CID 102356889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).