1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C13H16O6S — CID 117484073

IUPAC1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H16O6S/c1-18-9-6-8(13(4-5-13)12(14)15)11(20(3,16)17)7-10(9)19-2/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLKKSKNVHEJSEMJ-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.22
Rot. Bonds5

About 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117484073) has the molecular formula C13H16O6S and a molecular weight of 300.33 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117484073
Molecular FormulaC13H16O6S
Molecular Weight300.33 g/mol
Exact Mass300.07
IUPAC Name1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CC2)c(S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H16O6S/c1-18-9-6-8(13(4-5-13)12(14)15)11(20(3,16)17)7-10(9)19-2/h6-7H,4-5H2,1-3H3,(H,14,15)
InChIKeyLKKSKNVHEJSEMJ-UHFFFAOYSA-N
XLogP1.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 82496751
1-(2-chloro-4,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 105424298
1-(2-hydroxy-5-methoxy-3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 117344803
1-(3-methoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117428983
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497681
1-(5-hydroxy-2,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117348579
1-(2-fluoro-4-hydroxy-5-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117324881
1-[4-(fluoromethyl)-2,5-dimethoxyphenyl]cyclopropane-1-carboxylic acid
CID 117388480
1-(5-tert-butyl-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 82296346
1-(5-hydroxy-4-methyl-2-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497679
1-[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]cyclobutane-1-carboxylic acid
CID 117477560

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 117484073) is 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is COc1cc(C2(C(=O)O)CC2)c(S(C)(=O)=O)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is LKKSKNVHEJSEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6S/c1-18-9-6-8(13(4-5-13)12(14)15)11(20(3,16)17)7-10(9)19-2/h6-7H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 300.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117484073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).