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

C13H19BrO4S — CID 65145596

IUPAC1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrO4S/c1-3-19(16,17)8-4-5-12(15)11-9-10(14)6-7-13(11)18-2/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyREZWBSLYKGXASP-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.71
Rot. Bonds7

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

1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol (PubChem CID 65145596) has the molecular formula C13H19BrO4S and a molecular weight of 351.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
PubChem CID65145596
Molecular FormulaC13H19BrO4S
Molecular Weight351.26 g/mol
Exact Mass350.02
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H19BrO4S/c1-3-19(16,17)8-4-5-12(15)11-9-10(14)6-7-13(11)18-2/h6-7,9,12,15H,3-5,8H2,1-2H3
InChIKeyREZWBSLYKGXASP-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 65145489
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-1-ol
CID 65097851
1-(5-chloro-2-methoxyphenyl)-4-methylsulfonylbutan-1-ol
CID 115780241
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
1-(2,6-dimethoxyphenyl)-4-ethylsulfonylbutan-1-ol
CID 115803647
1-(4-bromo-2-methoxyphenyl)pentan-1-ol
CID 115783251
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
CID 75503099
1-(5-chloro-2-methoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 115790708
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-(4-bromo-2-methoxyphenyl)butan-1-ol
CID 115780858
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol (CID 65145596) is 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol is CCS(=O)(=O)CCCC(O)c1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol?
The InChIKey is REZWBSLYKGXASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO4S/c1-3-19(16,17)8-4-5-12(15)11-9-10(14)6-7-13(11)18-2/h6-7,9,12,15H,3-5,8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol?
1-(5-bromo-2-methoxyphenyl)-4-ethylsulfonylbutan-1-ol has a molecular weight of 351.26 g/mol, XLogP of 2.71, 7 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-ethylsulfonylbutan-1-ol is sourced from PubChem (CID 65145596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).