methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate

C13H14O5S — CID 82165154

IUPACmethyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C13H14O5S/c1-18-12(14)8-19(16,17)11-6-4-10(5-7-11)13(15)9-2-3-9/h4-7,9H,2-3,8H2,1H3
InChIKeyXFQDAUKCDNUQBF-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate

methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate (PubChem CID 82165154) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
PubChem CID82165154
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Namemethyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C13H14O5S/c1-18-12(14)8-19(16,17)11-6-4-10(5-7-11)13(15)9-2-3-9/h4-7,9H,2-3,8H2,1H3
InChIKeyXFQDAUKCDNUQBF-UHFFFAOYSA-N
XLogP1.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetamide
CID 82165153
methyl 2-[4-(2-ethylbutanoyl)phenyl]sulfonylacetate
CID 94779920
4-(cyclopropanecarbonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 82165049
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
CID 82165157
3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione
CID 98903991
methyl 2-[[4-(cyclopropanecarbonyl)phenyl]sulfonylamino]benzoate
CID 110424063
ethyl 2-(4-propanoylphenyl)sulfonylacetate
CID 82164552
2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid
CID 82165183
N-(4-chloro-2,5-dimethoxyphenyl)-4-(cyclopropanecarbonyl)benzenesulfonamide
CID 110427928
4-(cyclopropanecarbonyl)-N-(6-methoxy-3-pyridinyl)benzenesulfonamide
CID 110620835

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate (CID 82165154) is methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate?
The InChIKey is XFQDAUKCDNUQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S/c1-18-12(14)8-19(16,17)11-6-4-10(5-7-11)13(15)9-2-3-9/h4-7,9H,2-3,8H2,1H3.
What are the key properties of methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate?
methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate has a molecular weight of 282.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate is sourced from PubChem (CID 82165154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).