methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate

C11H14FNO4S — CID 114084368

IUPACmethyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1cncc(F)c1
InChIInChI=1S/C11H14FNO4S/c1-8(3-11(14)17-2)18(15,16)7-9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3
InChIKeyDJDAXZHADWZEHI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.09
Rot. Bonds5

About methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate

methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate (PubChem CID 114084368) has the molecular formula C11H14FNO4S and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate
PubChem CID114084368
Molecular FormulaC11H14FNO4S
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Namemethyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)Cc1cncc(F)c1
InChIInChI=1S/C11H14FNO4S/c1-8(3-11(14)17-2)18(15,16)7-9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3
InChIKeyDJDAXZHADWZEHI-UHFFFAOYSA-N
XLogP1.09
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}acetate
CID 2800626
Ethyl 2-{[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}propanoate
CID 3775621
Methyl 2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanoate
CID 2801184
Methyl 2-{[5-(trifluoromethyl)-2-pyridyl]sulfonyl}acetate
CID 2800689
2-[(Pyridin-4-yl)methanesulfonyl]acetic acid
CID 24702598
3-((2-Carboxyethanesulfonyl)methyl)pyridin-1-ium-1-olate hydrochloride
CID 145913168
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl acetate
CID 2801012
Methyl 2-(2-pyridin-3-ylethylsulfanyl)propanoate
CID 75510876
Ethyl 3-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylbutanoate
CID 58198359
3-Methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylbutanoic acid
CID 58198443
Ethyl 2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylpropanoate
CID 58198587
2-Fluoro-5-(methylsulfonylmethyl)pyridine
CID 66660787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate?
The IUPAC name of methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate (CID 114084368) is methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate.
What is the SMILES notation for methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate?
The canonical SMILES for methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate is COC(=O)CC(C)S(=O)(=O)Cc1cncc(F)c1.
What is the InChIKey of methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate?
The InChIKey is DJDAXZHADWZEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S/c1-8(3-11(14)17-2)18(15,16)7-9-4-10(12)6-13-5-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate?
methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate has a molecular weight of 275.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate is sourced from PubChem (CID 114084368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).