1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol

C12H17BrO4S — CID 113370192

IUPAC1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol
SMILESCOc1c(C)cc(Br)c(C)c1C(O)CS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-7-5-9(13)8(2)11(12(7)17-3)10(14)6-18(4,15)16/h5,10,14H,6H2,1-4H3
InChIKeyDHBIOELOOBOUHL-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.15
Rot. Bonds4

About 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol

1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol (PubChem CID 113370192) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol
PubChem CID113370192
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol
SMILESCOc1c(C)cc(Br)c(C)c1C(O)CS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-7-5-9(13)8(2)11(12(7)17-3)10(14)6-18(4,15)16/h5,10,14H,6H2,1-4H3
InChIKeyDHBIOELOOBOUHL-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165524
5-amino-5-(5-bromo-2-methoxy-3,6-dimethylphenyl)pentanamide
CID 113370041
(3-bromo-4-fluorophenyl)-(5-bromo-2-methoxy-3,6-dimethylphenyl)methanol
CID 107955751
2-amino-1-(5-bromo-2-methoxy-6-methyl-3-propan-2-ylphenyl)ethanol
CID 117486740
1-bromo-3-(1-bromo-2-cyclobutylethyl)-4-methoxy-2,5-dimethylbenzene
CID 103166023
1-bromo-3-[bromo-(2,5-dibromophenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 114375192
1-(4-bromo-5-methylthiophen-2-yl)-2-methylsulfonylethanol
CID 102834626
1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
CID 107959131
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-1-amine
CID 117433026
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
2-(6-bromo-3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117463086

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol?
The IUPAC name of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol (CID 113370192) is 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol.
What is the SMILES notation for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol?
The canonical SMILES for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol is COc1c(C)cc(Br)c(C)c1C(O)CS(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol?
The InChIKey is DHBIOELOOBOUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-7-5-9(13)8(2)11(12(7)17-3)10(14)6-18(4,15)16/h5,10,14H,6H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol?
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol has a molecular weight of 337.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-methylsulfonylethanol is sourced from PubChem (CID 113370192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).