1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid

C14H18O4S — CID 645807

IUPAC1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C14H18O4S/c1-10-5-6-12(9-11(10)2)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyOLJLBERQLGMFSY-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.47
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid

1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 645807) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID645807
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1C
InChIInChI=1S/C14H18O4S/c1-10-5-6-12(9-11(10)2)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyOLJLBERQLGMFSY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid (CID 645807) is 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2(C(=O)O)CCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is OLJLBERQLGMFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-10-5-6-12(9-11(10)2)19(17,18)14(13(15)16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid?
1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 645807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).