3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid

C14H18O4S — CID 117453861

IUPAC3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H18O4S/c1-9-3-6-11(19(2,17)18)7-12(9)13(8-14(15)16)10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3,(H,15,16)
InChIKeyXRKUVJULMSWBQO-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.37
Rot. Bonds5

About 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid

3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid (PubChem CID 117453861) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
PubChem CID117453861
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(CC(=O)O)C1CC1
InChIInChI=1S/C14H18O4S/c1-9-3-6-11(19(2,17)18)7-12(9)13(8-14(15)16)10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3,(H,15,16)
InChIKeyXRKUVJULMSWBQO-UHFFFAOYSA-N
XLogP2.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
CID 117457799
3-amino-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117396460
3-(5-tert-butyl-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 82045643
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117446258
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-cyclopropyl-3-(2-fluoro-3,5-dimethylphenyl)propanoic acid
CID 117344917
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
N-[(1S)-1-cyclopropylethyl]-2-methyl-5-methylsulfonylbenzamide
CID 27884542
N-(dicyclopropylmethyl)-2-methyl-5-methylsulfonylaniline
CID 43685167
3-cyclopropyl-3-(4-fluoro-2-methoxy-5-methylphenyl)propanoic acid
CID 117383658

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid (CID 117453861) is 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid is Cc1ccc(S(C)(=O)=O)cc1C(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
The InChIKey is XRKUVJULMSWBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-3-6-11(19(2,17)18)7-12(9)13(8-14(15)16)10-4-5-10/h3,6-7,10,13H,4-5,8H2,1-2H3,(H,15,16).
What are the key properties of 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid?
3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117453861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).