3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid

C13H16O5S — CID 117457799

IUPAC3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC(=O)O)C2CC2)c(O)c1
InChIInChI=1S/C13H16O5S/c1-19(17,18)9-4-5-10(12(14)6-9)11(7-13(15)16)8-2-3-8/h4-6,8,11,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyZNOVMQQMCNOVJJ-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.76
Rot. Bonds5

About 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid

3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid (PubChem CID 117457799) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
PubChem CID117457799
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC(=O)O)C2CC2)c(O)c1
InChIInChI=1S/C13H16O5S/c1-19(17,18)9-4-5-10(12(14)6-9)11(7-13(15)16)8-2-3-8/h4-6,8,11,14H,2-3,7H2,1H3,(H,15,16)
InChIKeyZNOVMQQMCNOVJJ-UHFFFAOYSA-N
XLogP1.76
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(2-methyl-5-methylsulfonylphenyl)propanoic acid
CID 117453861
3-cyclopropyl-3-[4-(difluoromethyl)-2-hydroxyphenyl]propanoic acid
CID 117393605
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
4-amino-4-(2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117435620
3-cyclopropyl-3-(5-fluoro-2-hydroxyphenyl)propanoic acid
CID 117321663
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
3-cyclopropyl-3-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 117415157
3-cyclopropyl-3-(2,4-dihydroxy-5-methoxycarbonylphenyl)propanoic acid
CID 117449755
3-cyclopropyl-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 117383662
(3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)propanoic acid
CID 124582441
3-cyclopropyl-3-(2-fluoro-3-hydroxy-5-methylphenyl)propanoic acid
CID 117348794

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid (CID 117457799) is 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(C(CC(=O)O)C2CC2)c(O)c1.
What is the InChIKey of 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
The InChIKey is ZNOVMQQMCNOVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-19(17,18)9-4-5-10(12(14)6-9)11(7-13(15)16)8-2-3-8/h4-6,8,11,14H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid?
3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid has a molecular weight of 284.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(2-hydroxy-4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 117457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).