3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol

C14H22O3S — CID 115789020

IUPAC3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol
SMILESCCCC(C)CC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22O3S/c1-4-6-11(2)9-14(15)12-7-5-8-13(10-12)18(3,16)17/h5,7-8,10-11,14-15H,4,6,9H2,1-3H3
InChIKeyZDMNFPWSZDYGMX-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.95
Rot. Bonds6

About 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol

3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol (PubChem CID 115789020) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol
PubChem CID115789020
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol
SMILESCCCC(C)CC(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22O3S/c1-4-6-11(2)9-14(15)12-7-5-8-13(10-12)18(3,16)17/h5,7-8,10-11,14-15H,4,6,9H2,1-3H3
InChIKeyZDMNFPWSZDYGMX-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylsulfonylphenyl)heptan-1-ol
CID 115783497
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
3-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-ol
CID 107105020
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
(1S,2R)-2-(3,4-dichlorophenyl)-1-(3-methylsulfonylphenyl)pentan-1-ol
CID 158181302
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115782739
N-ethyl-4-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115834610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol?
The IUPAC name of 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol (CID 115789020) is 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol?
The canonical SMILES for 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol is CCCC(C)CC(O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol?
The InChIKey is ZDMNFPWSZDYGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-4-6-11(2)9-14(15)12-7-5-8-13(10-12)18(3,16)17/h5,7-8,10-11,14-15H,4,6,9H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol?
3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol has a molecular weight of 270.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonylphenyl)hexan-1-ol is sourced from PubChem (CID 115789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).