(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol

C9H11BrO3 — CID 11390954

IUPAC(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)CO)cc1Br
InChIInChI=1S/C9H11BrO3/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1
InChIKeyBHURKAYFBQRINA-MRVPVSSYSA-N
MW247.09 g/mol
LogP1.48
Rot. Bonds3

About (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol

(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol (PubChem CID 11390954) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
PubChem CID11390954
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol
SMILESCOc1ccc([C@H](O)CO)cc1Br
InChIInChI=1S/C9H11BrO3/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1
InChIKeyBHURKAYFBQRINA-MRVPVSSYSA-N
XLogP1.48
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 93189097
1-(3-bromo-4-methoxyphenyl)-3-sulfanylpropan-1-ol
CID 116830964
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
1-(3-bromo-4-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 65476638
1-(3-ethyl-4-methoxyphenyl)ethane-1,2-diol
CID 82281977
3-amino-1-(3-bromo-4-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 79135603
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(3-bromo-4-ethoxyphenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 104661023
1-(3-bromo-4-methoxyphenyl)-2-(2-fluorophenyl)ethanol
CID 61100130
(1R,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236925
3-(3-bromo-4-methoxyphenyl)-3-hydroxy-N-methoxy-N-methylpropanamide
CID 164893313
(3-bromo-4-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61080516

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol?
The IUPAC name of (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol (CID 11390954) is (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol.
What is the SMILES notation for (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol?
The canonical SMILES for (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol is COc1ccc([C@H](O)CO)cc1Br.
What is the InChIKey of (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol?
The InChIKey is BHURKAYFBQRINA-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,11-12H,5H2,1H3/t8-/m1/s1.
What are the key properties of (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol?
(1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol has a molecular weight of 247.09 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-methoxyphenyl)ethane-1,2-diol is sourced from PubChem (CID 11390954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).