2-(4-methylsulfonylphenyl)octane-4,5-diol

C15H24O4S — CID 83926393

IUPAC2-(4-methylsulfonylphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-4-5-14(16)15(17)10-11(2)12-6-8-13(9-7-12)20(3,18)19/h6-9,11,14-17H,4-5,10H2,1-3H3
InChIKeyZDEBUDHVHJNBGU-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.11
Rot. Bonds7

About 2-(4-methylsulfonylphenyl)octane-4,5-diol

2-(4-methylsulfonylphenyl)octane-4,5-diol (PubChem CID 83926393) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)octane-4,5-diol.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)octane-4,5-diol
PubChem CID83926393
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name2-(4-methylsulfonylphenyl)octane-4,5-diol
SMILESCCCC(O)C(O)CC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-4-5-14(16)15(17)10-11(2)12-6-8-13(9-7-12)20(3,18)19/h6-9,11,14-17H,4-5,10H2,1-3H3
InChIKeyZDEBUDHVHJNBGU-UHFFFAOYSA-N
XLogP2.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)octane-4,5-diol
CID 83930905
2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974
5-(4-propan-2-ylsulfonylphenyl)hexane-2,3-diol
CID 83927137
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130
4-pentan-2-ylbenzenesulfonamide
CID 134449965
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
2-(3-tert-butyl-4-methoxyphenyl)octane-4,5-diol
CID 83936816
1-(4-methylsulfonylphenyl)hexane-3,4-diol
CID 83926391
(2S)-2-amino-N-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 124682679

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)octane-4,5-diol?
The IUPAC name of 2-(4-methylsulfonylphenyl)octane-4,5-diol (CID 83926393) is 2-(4-methylsulfonylphenyl)octane-4,5-diol.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)octane-4,5-diol?
The canonical SMILES for 2-(4-methylsulfonylphenyl)octane-4,5-diol is CCCC(O)C(O)CC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)octane-4,5-diol?
The InChIKey is ZDEBUDHVHJNBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-4-5-14(16)15(17)10-11(2)12-6-8-13(9-7-12)20(3,18)19/h6-9,11,14-17H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-methylsulfonylphenyl)octane-4,5-diol?
2-(4-methylsulfonylphenyl)octane-4,5-diol has a molecular weight of 300.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)octane-4,5-diol is sourced from PubChem (CID 83926393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).