ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate

C12H14F2O4S — CID 64662683

IUPACethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-3-11(12(15)18-4-2)19(16,17)8-5-6-9(13)10(14)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyCDQMHBFWXDGILK-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate

ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate (PubChem CID 64662683) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
PubChem CID64662683
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC Nameethyl 2-(3,4-difluorophenyl)sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O4S/c1-3-11(12(15)18-4-2)19(16,17)8-5-6-9(13)10(14)7-8/h5-7,11H,3-4H2,1-2H3
InChIKeyCDQMHBFWXDGILK-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224429
methyl 2-(4-fluoro-3-methylphenyl)sulfonylhexanoate
CID 59775209
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
2-(4-fluorophenyl)sulfonylbutanamide
CID 64717963
3-(3,4-difluorophenyl)sulfonylbutan-2-amine
CID 64644470
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
2-(4-amino-3-methylphenyl)sulfonylbutanamide
CID 81182268
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
ethyl 2-[(4-amino-3-fluorophenyl)sulfonylamino]propanoate
CID 82844635
ethyl 2-[(3-amino-4-fluorophenyl)sulfonylamino]propanoate
CID 61498116

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate?
The IUPAC name of ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate (CID 64662683) is ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate.
What is the SMILES notation for ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate?
The canonical SMILES for ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate?
The InChIKey is CDQMHBFWXDGILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-3-11(12(15)18-4-2)19(16,17)8-5-6-9(13)10(14)7-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate?
ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate has a molecular weight of 292.30 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-difluorophenyl)sulfonylbutanoate is sourced from PubChem (CID 64662683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).