methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate

C10H13NO4S — CID 117246575

IUPACmethyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)9(7-16(2,13)14)8-3-5-11-6-4-8/h3-6,9H,7H2,1-2H3
InChIKeyRRSGOLYEUONJAF-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.38
Rot. Bonds4

About methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate

methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate (PubChem CID 117246575) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
PubChem CID117246575
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate
SMILESCOC(=O)C(CS(C)(=O)=O)c1ccncc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)9(7-16(2,13)14)8-3-5-11-6-4-8/h3-6,9H,7H2,1-2H3
InChIKeyRRSGOLYEUONJAF-UHFFFAOYSA-N
XLogP0.38
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 2-(4-methylphenyl)-3-methylsulfonylpropanoate
CID 117245155
3-methylsulfonyl-2-pyridin-4-ylpropanoic acid
CID 117246574
methyl 3-phenoxy-2-pyridin-4-ylpropanoate
CID 117246578
methyl 2-(dimethylamino)-2-pyridin-4-ylacetate
CID 116857149
(1-methylsulfonyl-3-pyridin-4-ylpropan-2-yl)hydrazine
CID 105317597
2-pyridin-4-ylbutanamide
CID 67405148
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
CID 81410031
methyl 2-(cyclopropylamino)-2-pyridin-4-ylacetate
CID 116857371
5,5-dimethyl-3-pyridin-4-ylhexan-2-one
CID 102483354
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate?
The IUPAC name of methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate (CID 117246575) is methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate?
The canonical SMILES for methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate is COC(=O)C(CS(C)(=O)=O)c1ccncc1.
What is the InChIKey of methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate?
The InChIKey is RRSGOLYEUONJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10(12)9(7-16(2,13)14)8-3-5-11-6-4-8/h3-6,9H,7H2,1-2H3.
What are the key properties of methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate?
methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate has a molecular weight of 243.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-2-pyridin-4-ylpropanoate is sourced from PubChem (CID 117246575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).