3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid

C14H18O4S — CID 117453862

IUPAC3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-9-3-4-11(7-13(9)19(2,17)18)12(8-14(15)16)10-5-6-10/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLXPXLHKDXZSBLC-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.37
Rot. Bonds5

About 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid

3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid (PubChem CID 117453862) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
PubChem CID117453862
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)C2CC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H18O4S/c1-9-3-4-11(7-13(9)19(2,17)18)12(8-14(15)16)10-5-6-10/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyLXPXLHKDXZSBLC-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

5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117453861
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
(1R,5R)-1,5-dicyclopropyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304311
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 174437143
3-cyclopropyl-3-(3,4-dimethylphenyl)propanamide
CID 82079052
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-(5-tert-butyl-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 82045643

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid (CID 117453862) is 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid is Cc1ccc(C(CC(=O)O)C2CC2)cc1S(C)(=O)=O.
What is the InChIKey of 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid?
The InChIKey is LXPXLHKDXZSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-3-4-11(7-13(9)19(2,17)18)12(8-14(15)16)10-5-6-10/h3-4,7,10,12H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid?
3-cyclopropyl-3-(4-methyl-3-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-(4-methyl-3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117453862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).