methyl 3-morpholin-4-ylsulfonylbenzoate

C12H15NO5S — CID 779656

IUPACmethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)10-3-2-4-11(9-10)19(15,16)13-5-7-18-8-6-13/h2-4,9H,5-8H2,1H3
InChIKeyIRGQOQZEMROKPB-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.49
Rot. Bonds3

About methyl 3-morpholin-4-ylsulfonylbenzoate

methyl 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 779656) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-morpholin-4-ylsulfonylbenzoate
PubChem CID779656
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-morpholin-4-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)10-3-2-4-11(9-10)19(15,16)13-5-7-18-8-6-13/h2-4,9H,5-8H2,1H3
InChIKeyIRGQOQZEMROKPB-UHFFFAOYSA-N
XLogP0.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of methyl 3-morpholin-4-ylsulfonylbenzoate (CID 779656) is methyl 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-morpholin-4-ylsulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of methyl 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IRGQOQZEMROKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-17-12(14)10-3-2-4-11(9-10)19(15,16)13-5-7-18-8-6-13/h2-4,9H,5-8H2,1H3.
What are the key properties of methyl 3-morpholin-4-ylsulfonylbenzoate?
methyl 3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 285.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 779656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).