1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid

C14H18O4S — CID 66431972

IUPAC1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCC2C)c(C)c1
InChIInChI=1S/C14H18O4S/c1-9-4-5-12(10(2)8-9)19(17,18)14(13(15)16)7-6-11(14)3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyQHTKJMQIEJJUDL-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.33
Rot. Bonds3

About 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid

1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid (PubChem CID 66431972) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
PubChem CID66431972
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCC2C)c(C)c1
InChIInChI=1S/C14H18O4S/c1-9-4-5-12(10(2)8-9)19(17,18)14(13(15)16)7-6-11(14)3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
InChIKeyQHTKJMQIEJJUDL-UHFFFAOYSA-N
XLogP2.33
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid (CID 66431972) is 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2(C(=O)O)CCC2C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
The InChIKey is QHTKJMQIEJJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-9-4-5-12(10(2)8-9)19(17,18)14(13(15)16)7-6-11(14)3/h4-5,8,11H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid?
1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66431972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).