methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate

C13H15FO6S — CID 106698985

IUPACmethyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H15FO6S/c1-19-12(15)5-6-21(17,18)8-9-3-4-10(11(14)7-9)13(16)20-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyAULRQZCOFMLDEZ-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.09
Rot. Bonds6

About methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate

methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate (PubChem CID 106698985) has the molecular formula C13H15FO6S and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
PubChem CID106698985
Molecular FormulaC13H15FO6S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Namemethyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate
SMILESCOC(=O)CCS(=O)(=O)Cc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C13H15FO6S/c1-19-12(15)5-6-21(17,18)8-9-3-4-10(11(14)7-9)13(16)20-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyAULRQZCOFMLDEZ-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
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methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 2-fluoro-4-[[(4-fluorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoate
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methyl 4-[[2,2-dimethylpropyl(methyl)amino]methyl]-2-fluorobenzoate
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2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
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methyl 2-fluoro-4-[(2-methylpropylamino)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate (CID 106698985) is methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate is COC(=O)CCS(=O)(=O)Cc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate?
The InChIKey is AULRQZCOFMLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO6S/c1-19-12(15)5-6-21(17,18)8-9-3-4-10(11(14)7-9)13(16)20-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate?
methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate has a molecular weight of 318.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(3-methoxy-3-oxopropyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 106698985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).