1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol

C13H19BrO4S — CID 115779392

IUPAC1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCOc1ccc(CC(O)C(C)(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C13H19BrO4S/c1-13(2,19(4,16)17)12(15)8-9-5-6-11(18-3)10(14)7-9/h5-7,12,15H,8H2,1-4H3
InChIKeyUXRXQUGBPOZMSW-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.18
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol

1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol (PubChem CID 115779392) has the molecular formula C13H19BrO4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
PubChem CID115779392
Molecular FormulaC13H19BrO4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
SMILESCOc1ccc(CC(O)C(C)(C)S(C)(=O)=O)cc1Br
InChIInChI=1S/C13H19BrO4S/c1-13(2,19(4,16)17)12(15)8-9-5-6-11(18-3)10(14)7-9/h5-7,12,15H,8H2,1-4H3
InChIKeyUXRXQUGBPOZMSW-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
[1-(3-bromo-4-methoxyphenyl)-3-methylsulfonylpropan-2-yl]hydrazine
CID 105290340
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
CID 66060269
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62530687
1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 105057055
1-[(3-bromo-4-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119209
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 115817955
2-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149674

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol (CID 115779392) is 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol is COc1ccc(CC(O)C(C)(C)S(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
The InChIKey is UXRXQUGBPOZMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4S/c1-13(2,19(4,16)17)12(15)8-9-5-6-11(18-3)10(14)7-9/h5-7,12,15H,8H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol?
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol has a molecular weight of 351.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol is sourced from PubChem (CID 115779392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).