1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol

C13H19BrO5S — CID 105057055

IUPAC1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCOc1cc(C(O)C(C)(C)S(C)(=O)=O)c(OC)cc1Br
InChIInChI=1S/C13H19BrO5S/c1-13(2,20(5,16)17)12(15)8-6-11(19-4)9(14)7-10(8)18-3/h6-7,12,15H,1-5H3
InChIKeyAUVPRIVQNDNOJH-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol

1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol (PubChem CID 105057055) has the molecular formula C13H19BrO5S and a molecular weight of 367.26 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
PubChem CID105057055
Molecular FormulaC13H19BrO5S
Molecular Weight367.26 g/mol
Exact Mass366.01
IUPAC Name1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
SMILESCOc1cc(C(O)C(C)(C)S(C)(=O)=O)c(OC)cc1Br
InChIInChI=1S/C13H19BrO5S/c1-13(2,20(5,16)17)12(15)8-6-11(19-4)9(14)7-10(8)18-3/h6-7,12,15H,1-5H3
InChIKeyAUVPRIVQNDNOJH-UHFFFAOYSA-N
XLogP2.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-bromo-4-(1-bromo-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057451
1-(3-bromo-4-methoxyphenyl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115779392
1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol
CID 55134769
1-(2,6-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol
CID 115838545
1-bromo-4-(1-chloro-2-methylsulfonylpropyl)-2,5-dimethoxybenzene
CID 105057278
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
1-(4-bromo-2,5-dimethoxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 105057029
1-bromo-4-(1-bromo-2,2-difluoroethyl)-2,5-dimethoxybenzene
CID 103514676
1-bromo-4-[1-(4-bromo-2,5-dimethoxyphenyl)-2-methylpropyl]-2,5-dimethoxybenzene
CID 71326987
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
1-(4-bromo-2,5-dimethoxyphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 105056823
(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine
CID 171191976

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The IUPAC name of 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol (CID 105057055) is 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol.
What is the SMILES notation for 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The canonical SMILES for 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol is COc1cc(C(O)C(C)(C)S(C)(=O)=O)c(OC)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
The InChIKey is AUVPRIVQNDNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO5S/c1-13(2,20(5,16)17)12(15)8-6-11(19-4)9(14)7-10(8)18-3/h6-7,12,15H,1-5H3.
What are the key properties of 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol?
1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol has a molecular weight of 367.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethoxyphenyl)-2-methyl-2-methylsulfonylpropan-1-ol is sourced from PubChem (CID 105057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).