1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid

C12H13BrO4S — CID 7131932

IUPAC1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C12H13BrO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyWYBTVYZKUNBNBH-UHFFFAOYSA-N
MW333.20 g/mol
LogP2.62
Rot. Bonds3

About 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid

1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid (PubChem CID 7131932) has the molecular formula C12H13BrO4S and a molecular weight of 333.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
PubChem CID7131932
Molecular FormulaC12H13BrO4S
Molecular Weight333.20 g/mol
Exact Mass331.97
IUPAC Name1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1
InChIInChI=1S/C12H13BrO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyWYBTVYZKUNBNBH-UHFFFAOYSA-N
XLogP2.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid (CID 7131932) is 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is WYBTVYZKUNBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15).
What are the key properties of 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid?
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 333.20 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 7131932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).