methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate

C13H19NO6S — CID 103172933

IUPACmethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO6S/c1-9(7-12(15)19-3)21(16,17)8-10-13(20-4)11(18-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyRVMWUNVRUHBYBQ-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.97
Rot. Bonds7

About methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate

methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate (PubChem CID 103172933) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
PubChem CID103172933
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namemethyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1nccc(OC)c1OC
InChIInChI=1S/C13H19NO6S/c1-9(7-12(15)19-3)21(16,17)8-10-13(20-4)11(18-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3
InChIKeyRVMWUNVRUHBYBQ-UHFFFAOYSA-N
XLogP0.97
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate?
The IUPAC name of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate (CID 103172933) is methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate.
What is the SMILES notation for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate?
The canonical SMILES for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate is COC(=O)CC(C)S(=O)(=O)Cc1nccc(OC)c1OC.
What is the InChIKey of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate?
The InChIKey is RVMWUNVRUHBYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9(7-12(15)19-3)21(16,17)8-10-13(20-4)11(18-2)5-6-14-10/h5-6,9H,7-8H2,1-4H3.
What are the key properties of methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate?
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate has a molecular weight of 317.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate is sourced from PubChem (CID 103172933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).