1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid

C13H15BrO4S — CID 79679168

IUPAC1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(C(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrO4S/c1-9-5-4-8-13(9,12(15)16)19(17,18)11-7-3-2-6-10(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)
InChIKeyAOPLEANZYJEZGF-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.87
Rot. Bonds3

About 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid

1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid (PubChem CID 79679168) has the molecular formula C13H15BrO4S and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid
PubChem CID79679168
Molecular FormulaC13H15BrO4S
Molecular Weight347.23 g/mol
Exact Mass345.99
IUPAC Name1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(C(=O)O)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrO4S/c1-9-5-4-8-13(9,12(15)16)19(17,18)11-7-3-2-6-10(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)
InChIKeyAOPLEANZYJEZGF-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid (CID 79679168) is 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid is CC1CCCC1(C(=O)O)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is AOPLEANZYJEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4S/c1-9-5-4-8-13(9,12(15)16)19(17,18)11-7-3-2-6-10(11)14/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16).
What are the key properties of 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid?
1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 347.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79679168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).