1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid

C20H21BrO4S — CID 67596873

IUPAC1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCCC1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrO4S/c21-16-9-11-17(12-10-16)26(24,25)18-8-4-5-13-20(18,19(22)23)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H,22,23)
InChIKeyQFYCQNBHQHDEIK-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.48
Rot. Bonds5

About 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid

1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 67596873) has the molecular formula C20H21BrO4S and a molecular weight of 437.36 g/mol. Its IUPAC name is 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID67596873
Molecular FormulaC20H21BrO4S
Molecular Weight437.36 g/mol
Exact Mass436.03
IUPAC Name1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCCCC1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrO4S/c21-16-9-11-17(12-10-16)26(24,25)18-8-4-5-13-20(18,19(22)23)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H,22,23)
InChIKeyQFYCQNBHQHDEIK-UHFFFAOYSA-N
XLogP4.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid (CID 67596873) is 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid is O=C(O)C1(Cc2ccccc2)CCCCC1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is QFYCQNBHQHDEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO4S/c21-16-9-11-17(12-10-16)26(24,25)18-8-4-5-13-20(18,19(22)23)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2,(H,22,23).
What are the key properties of 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid?
1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 437.36 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(4-bromophenyl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67596873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).