3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol

C12H18O4S — CID 139638640

IUPAC3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
SMILESCC(C)(CCO)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,8-9-13)16-10-4-6-11(7-5-10)17(3,14)15/h4-7,13H,8-9H2,1-3H3
InChIKeyPUDNRJPTKRNUIV-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.63
Rot. Bonds5

About 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol

3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol (PubChem CID 139638640) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
PubChem CID139638640
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
SMILESCC(C)(CCO)Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18O4S/c1-12(2,8-9-13)16-10-4-6-11(7-5-10)17(3,14)15/h4-7,13H,8-9H2,1-3H3
InChIKeyPUDNRJPTKRNUIV-UHFFFAOYSA-N
XLogP1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfonate
CID 139638904
3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-1-ol
CID 139638560
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
3-[4-[2-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]propan-2-yl]phenoxy]-3-methylbutan-1-ol
CID 142891336
3-methyl-3-phenoxybutan-1-ol
CID 59317089
3-(4-ethylsulfinylphenoxy)-3-methylbutan-1-ol
CID 139639259
methyl 4-(4-chloro-2-methylbutan-2-yl)oxybenzenesulfonate
CID 139638760
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
CID 64807315
N-tert-butyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzamide
CID 134534514
N-ethyl-4-(4-hydroxy-2-methylbutan-2-yl)oxybenzenesulfinamide
CID 139639198
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol?
The IUPAC name of 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol (CID 139638640) is 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol.
What is the SMILES notation for 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol?
The canonical SMILES for 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol is CC(C)(CCO)Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol?
The InChIKey is PUDNRJPTKRNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-12(2,8-9-13)16-10-4-6-11(7-5-10)17(3,14)15/h4-7,13H,8-9H2,1-3H3.
What are the key properties of 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol?
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol has a molecular weight of 258.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol is sourced from PubChem (CID 139638640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).