methyl (2S)-3-fluorosulfonyl-2-methylpropanoate

C5H9FO4S — CID 124709340

IUPACmethyl (2S)-3-fluorosulfonyl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)F
InChIInChI=1S/C5H9FO4S/c1-4(5(7)10-2)3-11(6,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyJBMSEPCAZHQSOM-SCSAIBSYSA-N
MW184.19 g/mol
LogP0.09
Rot. Bonds3

About methyl (2S)-3-fluorosulfonyl-2-methylpropanoate

methyl (2S)-3-fluorosulfonyl-2-methylpropanoate (PubChem CID 124709340) has the molecular formula C5H9FO4S and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2S)-3-fluorosulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-fluorosulfonyl-2-methylpropanoate
PubChem CID124709340
Molecular FormulaC5H9FO4S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Namemethyl (2S)-3-fluorosulfonyl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CS(=O)(=O)F
InChIInChI=1S/C5H9FO4S/c1-4(5(7)10-2)3-11(6,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyJBMSEPCAZHQSOM-SCSAIBSYSA-N
XLogP0.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-fluoropropylsulfonyl)-2-methylpropanoate
CID 81106245
methyl 2-methyl-3-(2-methylbutylsulfonyl)propanoate
CID 66113362
methyl 3-(2-ethylbutylsulfonyl)-2-methylpropanoate
CID 82927472
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848
methyl 3-[2-(diethylamino)ethylsulfonyl]-2-methylpropanoate
CID 66115148
methyl 3-(3,5-dimethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114250
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
fluoromethyl-(3-methoxy-2-methyl-3-oxopropyl)-dimethylazanium iodide
CID 146629331
methyl 2-fluoro-2-fluorosulfonylacetate
CID 12779300
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-fluorosulfonyl-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-fluorosulfonyl-2-methylpropanoate (CID 124709340) is methyl (2S)-3-fluorosulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-fluorosulfonyl-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-fluorosulfonyl-2-methylpropanoate is COC(=O)[C@H](C)CS(=O)(=O)F.
What is the InChIKey of methyl (2S)-3-fluorosulfonyl-2-methylpropanoate?
The InChIKey is JBMSEPCAZHQSOM-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9FO4S/c1-4(5(7)10-2)3-11(6,8)9/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of methyl (2S)-3-fluorosulfonyl-2-methylpropanoate?
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate has a molecular weight of 184.19 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-fluorosulfonyl-2-methylpropanoate is sourced from PubChem (CID 124709340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).