1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid

C13H16O5S — CID 117457835

IUPAC1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H16O5S/c1-18-10-8-9(4-5-11(10)19(2,16)17)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyGTCQHMCODGADEY-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.61
Rot. Bonds4

About 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid

1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117457835) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117457835
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Name1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCOc1cc(C2(C(=O)O)CCC2)ccc1S(C)(=O)=O
InChIInChI=1S/C13H16O5S/c1-18-10-8-9(4-5-11(10)19(2,16)17)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyGTCQHMCODGADEY-UHFFFAOYSA-N
XLogP1.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(4-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410191
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(4-methoxy-3-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 117384290
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
4-(1-isocyanatocyclobutyl)-2-methoxy-1-methylsulfonylbenzene
CID 117451494
1-(4-cyclopropyl-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117405083
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117461992
1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117412824
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (CID 117457835) is 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid is COc1cc(C2(C(=O)O)CCC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is GTCQHMCODGADEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-18-10-8-9(4-5-11(10)19(2,16)17)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117457835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).