2-bromo-1-(4-methylsulfonylphenyl)ethanol

C9H11BrO3S — CID 13337385

IUPAC2-bromo-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CBr)cc1
InChIInChI=1S/C9H11BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6H2,1H3
InChIKeySDDHFFNZCDQTFW-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.52
Rot. Bonds3

About 2-bromo-1-(4-methylsulfonylphenyl)ethanol

2-bromo-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 13337385) has the molecular formula C9H11BrO3S and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-bromo-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-bromo-1-(4-methylsulfonylphenyl)ethanol
PubChem CID13337385
Molecular FormulaC9H11BrO3S
Molecular Weight279.16 g/mol
Exact Mass277.96
IUPAC Name2-bromo-1-(4-methylsulfonylphenyl)ethanol
SMILESCS(=O)(=O)c1ccc(C(O)CBr)cc1
InChIInChI=1S/C9H11BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6H2,1H3
InChIKeySDDHFFNZCDQTFW-UHFFFAOYSA-N
XLogP1.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
4-[(1R)-2-bromo-1-hydroxyethyl]-N,N-diethylbenzenesulfonamide
CID 25324249
4-(2-bromo-1-hydroxyethyl)-N,N-diethylbenzenesulfonamide
CID 53406864
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
2-(3,5-dimethylphenyl)-1-(4-methylsulfonylphenyl)ethanol
CID 114980373
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-bromo-1-(4-methylsulfonylphenyl)ethanol (CID 13337385) is 2-bromo-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-bromo-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-bromo-1-(4-methylsulfonylphenyl)ethanol is CS(=O)(=O)c1ccc(C(O)CBr)cc1.
What is the InChIKey of 2-bromo-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is SDDHFFNZCDQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6H2,1H3.
What are the key properties of 2-bromo-1-(4-methylsulfonylphenyl)ethanol?
2-bromo-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 279.16 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 13337385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).