dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate

C13H15FO6S — CID 58349679

IUPACdimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H15FO6S/c1-19-12(15)7-9(13(16)20-2)8-21(17,18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeySODXXVJHFXCWTF-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.95
Rot. Bonds6

About dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate

dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate (PubChem CID 58349679) has the molecular formula C13H15FO6S and a molecular weight of 318.32 g/mol. Its IUPAC name is dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate
PubChem CID58349679
Molecular FormulaC13H15FO6S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Namedimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate
SMILESCOC(=O)CC(CS(=O)(=O)c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C13H15FO6S/c1-19-12(15)7-9(13(16)20-2)8-21(17,18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeySODXXVJHFXCWTF-UHFFFAOYSA-N
XLogP0.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl phenylsulfonyl acetate
CID 555619
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
Methyl 2-(4-fluorobenzenesulfonyl)acetate
CID 28940039
2-(4-Fluorobenzenesulfonyl)propanoic acid
CID 43120489
3-(4-Fluorobenzenesulfonyl)-2-methylpropanoic acid
CID 43538267
Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Ethyl 2-fluoro-2-(phenylsulfonyl)acetate
CID 14064388
Methyl 2-(benzenesulfonyl)-2-fluoroacetate
CID 14929166
Methyl 3-(4-fluorophenyl)sulfinylpropanoate
CID 61302731
Ethyl 2-(benzenesulfonyl)-1-fluorocyclopropane-1-carboxylate
CID 135063084
Ethyl 2-(benzenesulfonyl)propanoate
CID 10728867
Ethyl 3-(phenylsulfonyl)propanoate
CID 14936371

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate?
The IUPAC name of dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate (CID 58349679) is dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate.
What is the SMILES notation for dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate?
The canonical SMILES for dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate is COC(=O)CC(CS(=O)(=O)c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate?
The InChIKey is SODXXVJHFXCWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6S/c1-19-12(15)7-9(13(16)20-2)8-21(17,18)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate?
dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate has a molecular weight of 318.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-fluorophenyl)sulfonylmethyl]butanedioate is sourced from PubChem (CID 58349679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).