[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol

C12H16Br2O4S — CID 107738877

IUPAC[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
SMILESCC(C)S(=O)(=O)CCOc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C12H16Br2O4S/c1-8(2)19(16,17)4-3-18-12-10(13)5-9(7-15)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyLHCUZPOMWSMHJQ-UHFFFAOYSA-N
MW416.13 g/mol
LogP2.91
Rot. Bonds6

About [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol

[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol (PubChem CID 107738877) has the molecular formula C12H16Br2O4S and a molecular weight of 416.13 g/mol. Its IUPAC name is [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol.

Molecular Properties

Compound Name[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
PubChem CID107738877
Molecular FormulaC12H16Br2O4S
Molecular Weight416.13 g/mol
Exact Mass413.91
IUPAC Name[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
SMILESCC(C)S(=O)(=O)CCOc1c(Br)cc(CO)cc1Br
InChIInChI=1S/C12H16Br2O4S/c1-8(2)19(16,17)4-3-18-12-10(13)5-9(7-15)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyLHCUZPOMWSMHJQ-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methanol
CID 106726358
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methanol
CID 107739092
4-[2,6-dibromo-4-(hydroxymethyl)phenoxy]-2-methylbutan-2-ol
CID 107738999
[3,5-dibromo-4-(3-methylsulfanylpropoxy)phenyl]methanol
CID 107738867
1,3-dibromo-5-(chloromethyl)-2-(2-propylsulfonylethoxy)benzene
CID 107745574
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721
1,3-dibromo-5-(bromomethyl)-2-(3-methylsulfonylpropoxy)benzene
CID 107745698
[3,5-dibromo-4-(2-phenylethoxy)phenyl]methanol
CID 107739120
2-(hydroxymethyl)-5-(2-propan-2-ylsulfonylethoxy)pyran-4-one
CID 106726702
4-(bromomethyl)-2-fluoro-1-(2-propan-2-ylsulfonylethoxy)benzene
CID 107691560
3,5-dichloro-2-(2-propan-2-ylsulfonylethoxy)benzaldehyde
CID 106725141

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol?
The IUPAC name of [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol (CID 107738877) is [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol.
What is the SMILES notation for [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol?
The canonical SMILES for [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol is CC(C)S(=O)(=O)CCOc1c(Br)cc(CO)cc1Br.
What is the InChIKey of [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol?
The InChIKey is LHCUZPOMWSMHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2O4S/c1-8(2)19(16,17)4-3-18-12-10(13)5-9(7-15)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol?
[3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol has a molecular weight of 416.13 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(2-propan-2-ylsulfonylethoxy)phenyl]methanol is sourced from PubChem (CID 107738877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).