1-(4-methylsulfonylphenyl)hexane-3,4-diol

C13H20O4S — CID 83926391

IUPAC1-(4-methylsulfonylphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O4S/c1-3-12(14)13(15)9-6-10-4-7-11(8-5-10)18(2,16)17/h4-5,7-8,12-15H,3,6,9H2,1-2H3
InChIKeyYZVJOTOSJXUIDZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.15
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)hexane-3,4-diol

1-(4-methylsulfonylphenyl)hexane-3,4-diol (PubChem CID 83926391) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)hexane-3,4-diol.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)hexane-3,4-diol
PubChem CID83926391
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Name1-(4-methylsulfonylphenyl)hexane-3,4-diol
SMILESCCC(O)C(O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H20O4S/c1-3-12(14)13(15)9-6-10-4-7-11(8-5-10)18(2,16)17/h4-5,7-8,12-15H,3,6,9H2,1-2H3
InChIKeyYZVJOTOSJXUIDZ-UHFFFAOYSA-N
XLogP1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)hexane-3,4-diol?
The IUPAC name of 1-(4-methylsulfonylphenyl)hexane-3,4-diol (CID 83926391) is 1-(4-methylsulfonylphenyl)hexane-3,4-diol.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)hexane-3,4-diol?
The canonical SMILES for 1-(4-methylsulfonylphenyl)hexane-3,4-diol is CCC(O)C(O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)hexane-3,4-diol?
The InChIKey is YZVJOTOSJXUIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-12(14)13(15)9-6-10-4-7-11(8-5-10)18(2,16)17/h4-5,7-8,12-15H,3,6,9H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)hexane-3,4-diol?
1-(4-methylsulfonylphenyl)hexane-3,4-diol has a molecular weight of 272.37 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)hexane-3,4-diol is sourced from PubChem (CID 83926391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).