methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate

C18H28O4S — CID 158762426

IUPACmethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])S(=O)(=O)Cc1ccccc1C(=O)OC
InChIInChI=1S/C18H28O4S/c1-3-4-5-6-7-8-11-14-23(20,21)15-16-12-9-10-13-17(16)18(19)22-2/h9-10,12-13H,3-8,11,14-15H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,11D2,14D2
InChIKeyPKRNVZYSKPMCEJ-PGVMHNCMSA-N
MW359.60 g/mol
LogP4.14
Rot. Bonds12

About methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate

methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate (PubChem CID 158762426) has the molecular formula C18H28O4S and a molecular weight of 359.60 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate
PubChem CID158762426
Molecular FormulaC18H28O4S
Molecular Weight359.60 g/mol
Exact Mass359.29
IUPAC Namemethyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])S(=O)(=O)Cc1ccccc1C(=O)OC
InChIInChI=1S/C18H28O4S/c1-3-4-5-6-7-8-11-14-23(20,21)15-16-12-9-10-13-17(16)18(19)22-2/h9-10,12-13H,3-8,11,14-15H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,11D2,14D2
InChIKeyPKRNVZYSKPMCEJ-PGVMHNCMSA-N
XLogP4.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.60
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate with MolForge

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Related Compounds

methyl 2-(aziridin-2-ylmethylsulfonylmethyl)benzoate
CID 87984912
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 2-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylmethyl]benzoate
CID 14988081
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
methyl 2-[[(3R,4R)-3-fluoro-4-methoxypyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 166282028
methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
CID 141166082
methyl 2-[(2-amino-2-ethylbutyl)sulfamoylmethyl]benzoate
CID 119989981
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
CID 91721090
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate (CID 158762426) is methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])S(=O)(=O)Cc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate?
The InChIKey is PKRNVZYSKPMCEJ-PGVMHNCMSA-N. The full InChI is InChI=1S/C18H28O4S/c1-3-4-5-6-7-8-11-14-23(20,21)15-16-12-9-10-13-17(16)18(19)22-2/h9-10,12-13H,3-8,11,14-15H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,11D2,14D2.
What are the key properties of methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate?
methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate has a molecular weight of 359.60 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecadeuteriononylsulfonylmethyl)benzoate is sourced from PubChem (CID 158762426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).