2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol

C14H22O3S — CID 98018337

IUPAC2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
SMILESCC(C)(O)CCCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H22O3S/c1-14(2,15)11-5-4-6-12-7-9-13(10-8-12)18(3,16)17/h7-10,15H,4-6,11H2,1-3H3
InChIKeyQVOBRVIGLZHFRB-UHFFFAOYSA-N
MW270.39 g/mol
LogP2.57
Rot. Bonds6

About 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol

2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol (PubChem CID 98018337) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol.

Molecular Properties

Compound Name2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
PubChem CID98018337
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol
SMILESCC(C)(O)CCCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H22O3S/c1-14(2,15)11-5-4-6-12-7-9-13(10-8-12)18(3,16)17/h7-10,15H,4-6,11H2,1-3H3
InChIKeyQVOBRVIGLZHFRB-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol?
The IUPAC name of 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol (CID 98018337) is 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol.
What is the SMILES notation for 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol?
The canonical SMILES for 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol is CC(C)(O)CCCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol?
The InChIKey is QVOBRVIGLZHFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-14(2,15)11-5-4-6-12-7-9-13(10-8-12)18(3,16)17/h7-10,15H,4-6,11H2,1-3H3.
What are the key properties of 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol?
2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol has a molecular weight of 270.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylsulfonylphenyl)hexan-2-ol is sourced from PubChem (CID 98018337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).