4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C16H19BrO4S — CID 156684506

IUPAC4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CS(=O)(=O)c3ccc(Br)cc3)(CC1)CC2
InChIInChI=1S/C16H19BrO4S/c17-12-1-3-13(4-2-12)22(20,21)11-15-5-8-16(9-6-15,10-7-15)14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyJKAWWUYBAPAXHF-UHFFFAOYSA-N
MW387.30 g/mol
LogP3.65
Rot. Bonds4

About 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 156684506) has the molecular formula C16H19BrO4S and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID156684506
Molecular FormulaC16H19BrO4S
Molecular Weight387.30 g/mol
Exact Mass386.02
IUPAC Name4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(CS(=O)(=O)c3ccc(Br)cc3)(CC1)CC2
InChIInChI=1S/C16H19BrO4S/c17-12-1-3-13(4-2-12)22(20,21)11-15-5-8-16(9-6-15,10-7-15)14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyJKAWWUYBAPAXHF-UHFFFAOYSA-N
XLogP3.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 156684506) is 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(CS(=O)(=O)c3ccc(Br)cc3)(CC1)CC2.
What is the InChIKey of 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is JKAWWUYBAPAXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4S/c17-12-1-3-13(4-2-12)22(20,21)11-15-5-8-16(9-6-15,10-7-15)14(18)19/h1-4H,5-11H2,(H,18,19).
What are the key properties of 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 387.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)sulfonylmethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 156684506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).