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

C12H17BrO3S — CID 115780268

IUPAC1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H17BrO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyYUHLYHWZNSBRET-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.62
Rot. Bonds5

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

1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol (PubChem CID 115780268) has the molecular formula C12H17BrO3S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
PubChem CID115780268
Molecular FormulaC12H17BrO3S
Molecular Weight321.24 g/mol
Exact Mass320.01
IUPAC Name1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol
SMILESCc1ccc(C(O)CCCS(C)(=O)=O)cc1Br
InChIInChI=1S/C12H17BrO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3
InChIKeyYUHLYHWZNSBRET-UHFFFAOYSA-N
XLogP2.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65148500
1-(4-bromo-3-chlorophenyl)-4-methylsulfonylbutan-1-ol
CID 115780172
1-(4-chloro-3-methylphenyl)-4-methylsulfonylbutan-1-ol
CID 115780257
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
1-(3-bromo-4-methylphenyl)butan-1-ol
CID 112694547
1-(3-bromo-4-methylphenyl)octan-1-ol
CID 115783206
4-methylsulfonyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 55160995
1-(3-bromo-4-methylphenyl)-4-methylpent-4-en-1-ol
CID 115834621
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259
1-(3-bromo-4-methylphenyl)-3-cyclopropylpropan-1-ol
CID 115810923
1-(6-methoxynaphthalen-2-yl)-4-methylsulfonylbutan-1-ol
CID 65148541
2-amino-1-(3-bromo-4-methylphenyl)ethanol;hydrochloride
CID 178200438

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol (CID 115780268) is 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol is Cc1ccc(C(O)CCCS(C)(=O)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol?
The InChIKey is YUHLYHWZNSBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3S/c1-9-5-6-10(8-11(9)13)12(14)4-3-7-17(2,15)16/h5-6,8,12,14H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol?
1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol has a molecular weight of 321.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-4-methylsulfonylbutan-1-ol is sourced from PubChem (CID 115780268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).