1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid

C12H13ClO4S — CID 117466460

IUPAC1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(Cl)cc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H13ClO4S/c1-18(16,17)10-6-8(5-9(13)7-10)12(11(14)15)3-2-4-12/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyDXLKKSYKDQSZHA-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.25
Rot. Bonds3

About 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid

1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117466460) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117466460
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1cc(Cl)cc(C2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H13ClO4S/c1-18(16,17)10-6-8(5-9(13)7-10)12(11(14)15)3-2-4-12/h5-7H,2-4H2,1H3,(H,14,15)
InChIKeyDXLKKSYKDQSZHA-UHFFFAOYSA-N
XLogP2.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid (CID 117466460) is 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid is CS(=O)(=O)c1cc(Cl)cc(C2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is DXLKKSYKDQSZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-18(16,17)10-6-8(5-9(13)7-10)12(11(14)15)3-2-4-12/h5-7H,2-4H2,1H3,(H,14,15).
What are the key properties of 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid?
1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 288.75 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylsulfonylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117466460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).