2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid

C13H16O5S — CID 117457810

IUPAC2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C1(CC(=O)O)CC1
InChIInChI=1S/C13H16O5S/c1-18-9-4-3-5-10(19(2,16)17)12(9)13(6-7-13)8-11(14)15/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyFLWRXHMZFOXVNJ-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.61
Rot. Bonds5

About 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid

2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid (PubChem CID 117457810) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
PubChem CID117457810
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C1(CC(=O)O)CC1
InChIInChI=1S/C13H16O5S/c1-18-9-4-3-5-10(19(2,16)17)12(9)13(6-7-13)8-11(14)15/h3-5H,6-8H2,1-2H3,(H,14,15)
InChIKeyFLWRXHMZFOXVNJ-UHFFFAOYSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxy-6-methylsulfonylphenyl)cyclobutyl]methanamine
CID 117426781
2-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]acetic acid
CID 117468852
2-[1-(2,6-dimethoxy-3-methylphenyl)cyclopropyl]acetic acid
CID 117379119
2-[1-(2-fluoro-3-methoxyphenyl)cyclopropyl]acetic acid
CID 84789631
2-[1-(3,6-dimethoxy-2-propan-2-ylphenyl)cyclopropyl]acetic acid
CID 117446172
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
2-[1-(3-methoxy-2-propan-2-yloxyphenyl)cyclopropyl]acetic acid
CID 117415115
2-[1-(2,3,4-trimethoxyphenyl)cyclopropyl]acetic acid
CID 115003452
2-[1-[2,3-dimethoxy-6-(methoxymethyl)phenyl]cyclopropyl]acetic acid
CID 117449947
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
2-[1-(5-tert-butyl-2-methoxyphenyl)cyclopropyl]acetic acid
CID 117410634
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid (CID 117457810) is 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid is COc1cccc(S(C)(=O)=O)c1C1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid?
The InChIKey is FLWRXHMZFOXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-18-9-4-3-5-10(19(2,16)17)12(9)13(6-7-13)8-11(14)15/h3-5H,6-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid?
2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid has a molecular weight of 284.33 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxy-6-methylsulfonylphenyl)cyclopropyl]acetic acid is sourced from PubChem (CID 117457810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).