(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol

C12H17BrO4S — CID 102948973

IUPAC(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-9(14)11-5-4-10(13)8-12(11)17-6-3-7-18(2,15)16/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyXJSJDVQXGOPGDJ-VIFPVBQESA-N
MW337.24 g/mol
LogP2.32
Rot. Bonds6

About (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol

(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol (PubChem CID 102948973) has the molecular formula C12H17BrO4S and a molecular weight of 337.24 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
PubChem CID102948973
Molecular FormulaC12H17BrO4S
Molecular Weight337.24 g/mol
Exact Mass336.00
IUPAC Name(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
SMILESC[C@H](O)c1ccc(Br)cc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H17BrO4S/c1-9(14)11-5-4-10(13)8-12(11)17-6-3-7-18(2,15)16/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyXJSJDVQXGOPGDJ-VIFPVBQESA-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

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1S)-1-[4-bromo-2-(2-cyclopropylethoxy)phenyl]ethanol
CID 102949240
(1R)-1-[4-bromo-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 102948620
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
1-[4-bromo-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanol
CID 102948521
4-bromo-1-fluoro-2-(3-methylsulfonylpropoxy)benzene
CID 115918306
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102948295
(1S)-1-[4-bromo-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanol
CID 102949111
1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
CID 82971235

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol (CID 102948973) is (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol is C[C@H](O)c1ccc(Br)cc1OCCCS(C)(=O)=O.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol?
The InChIKey is XJSJDVQXGOPGDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrO4S/c1-9(14)11-5-4-10(13)8-12(11)17-6-3-7-18(2,15)16/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol?
(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol 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 (1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol is sourced from PubChem (CID 102948973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).