2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol

C21H19BrO3S — CID 157421363

IUPAC2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol
SMILESCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1O
InChIInChI=1S/C21H19BrO3S/c1-2-15-4-3-5-18(21(15)23)14-26(24,25)20-12-8-17(9-13-20)16-6-10-19(22)11-7-16/h3-13,23H,2,14H2,1H3
InChIKeyYJMLAWWQTDGAHS-UHFFFAOYSA-N
MW431.35 g/mol
LogP5.36
Rot. Bonds5

About 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol

2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol (PubChem CID 157421363) has the molecular formula C21H19BrO3S and a molecular weight of 431.35 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol
PubChem CID157421363
Molecular FormulaC21H19BrO3S
Molecular Weight431.35 g/mol
Exact Mass430.02
IUPAC Name2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol
SMILESCCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1O
InChIInChI=1S/C21H19BrO3S/c1-2-15-4-3-5-18(21(15)23)14-26(24,25)20-12-8-17(9-13-20)16-6-10-19(22)11-7-16/h3-13,23H,2,14H2,1H3
InChIKeyYJMLAWWQTDGAHS-UHFFFAOYSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol?
The IUPAC name of 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol (CID 157421363) is 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol.
What is the SMILES notation for 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol?
The canonical SMILES for 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol is CCc1cccc(CS(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1O.
What is the InChIKey of 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol?
The InChIKey is YJMLAWWQTDGAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO3S/c1-2-15-4-3-5-18(21(15)23)14-26(24,25)20-12-8-17(9-13-20)16-6-10-19(22)11-7-16/h3-13,23H,2,14H2,1H3.
What are the key properties of 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol?
2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol has a molecular weight of 431.35 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)phenyl]sulfonylmethyl]-6-ethylphenol is sourced from PubChem (CID 157421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).