2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid

C14H16O5S — CID 82165183

IUPAC2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C14H16O5S/c1-14(2,13(16)17)20(18,19)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyIPPBYOFZCHAAGI-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.92
Rot. Bonds5

About 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid

2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid (PubChem CID 82165183) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid
PubChem CID82165183
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C14H16O5S/c1-14(2,13(16)17)20(18,19)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyIPPBYOFZCHAAGI-UHFFFAOYSA-N
XLogP1.92
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
CID 82165157
3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione
CID 98903991
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
CID 82165154
2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetamide
CID 82165153
(4-aminocyclohexyl)-(4-tert-butylphenyl)methanone
CID 116557437
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
(4-tert-butylcyclohexyl)-(4-fluorophenyl)methanone
CID 63491613
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
1-(4-benzoylphenyl)-2-methyl-2-(4-methylphenyl)sulfonylpropan-1-one
CID 141452224

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid (CID 82165183) is 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid?
The InChIKey is IPPBYOFZCHAAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-14(2,13(16)17)20(18,19)11-7-5-10(6-8-11)12(15)9-3-4-9/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid?
2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid has a molecular weight of 296.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 82165183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).