1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol

C12H17BrO4S — CID 65145489

IUPAC1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
SMILESCOc1ccc(Br)cc1C(O)CCCS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3
InChIKeyADLLFMGSOGYKIM-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.32
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol

1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 65145489) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID65145489
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
SMILESCOc1ccc(Br)cc1C(O)CCCS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3
InChIKeyADLLFMGSOGYKIM-UHFFFAOYSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 65145596
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780199
4-methylsulfonyl-1-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 65148516
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
3-methylsulfonyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65148029
N-[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 82124397
1-(5-bromo-2-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 63894596
1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
1-(2-methoxy-3-pyridinyl)-4-methylsulfonylbutan-1-ol
CID 105082597
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol (CID 65145489) is 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol is COc1ccc(Br)cc1C(O)CCCS(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is ADLLFMGSOGYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-17-12-6-5-9(13)8-10(12)11(14)4-3-7-18(2,15)16/h5-6,8,11,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol?
1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 337.24 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 65145489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).