methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate

C12H16FNO3S — CID 174109300

IUPACmethyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)[C@@H](C)C(C)F
InChIInChI=1S/C12H16FNO3S/c1-8(13)9(2)18(14,16)11-6-4-10(5-7-11)12(15)17-3/h4-9,14H,1-3H3/t8?,9-,18?/m0/s1
InChIKeyWGPZOPFTWXVKNW-ZFZGTUIESA-N
MW273.33 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate

methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate (PubChem CID 174109300) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate
PubChem CID174109300
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Namemethyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)[C@@H](C)C(C)F
InChIInChI=1S/C12H16FNO3S/c1-8(13)9(2)18(14,16)11-6-4-10(5-7-11)12(15)17-3/h4-9,14H,1-3H3/t8?,9-,18?/m0/s1
InChIKeyWGPZOPFTWXVKNW-ZFZGTUIESA-N
XLogP2.63
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
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methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate (CID 174109300) is methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate is [H]N=S(=O)(c1ccc(C(=O)OC)cc1)[C@@H](C)C(C)F.
What is the InChIKey of methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate?
The InChIKey is WGPZOPFTWXVKNW-ZFZGTUIESA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-8(13)9(2)18(14,16)11-6-4-10(5-7-11)12(15)17-3/h4-9,14H,1-3H3/t8?,9-,18?/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate?
methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate has a molecular weight of 273.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate is sourced from PubChem (CID 174109300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).