1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol

C11H14BrClO3S — CID 115780172

IUPAC1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H14BrClO3S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11,14H,2-3,6H2,1H3
InChIKeyQZDAQXPRISPLBJ-UHFFFAOYSA-N
MW341.65 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol

1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 115780172) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
PubChem CID115780172
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
SMILESCS(=O)(=O)CCCC(O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H14BrClO3S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11,14H,2-3,6H2,1H3
InChIKeyQZDAQXPRISPLBJ-UHFFFAOYSA-N
XLogP2.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780268
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780199
1-(4-bromo-3-chlorophenyl)-4-methylpent-4-en-1-ol
CID 115834495
1-(4-bromo-3-chlorophenyl)pent-4-yn-1-ol
CID 115799421
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-(4-bromo-3-chlorophenyl)-3-methylbut-3-en-1-ol
CID 115816867
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(4-bromo-3-chlorophenyl)-2-(4-ethylphenyl)ethanol
CID 114980844

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol (CID 115780172) is 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol is CS(=O)(=O)CCCC(O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is QZDAQXPRISPLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c1-17(15,16)6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7,11,14H,2-3,6H2,1H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol?
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 341.65 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115780172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).