3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol

C17H28O3S — CID 20563699

IUPAC3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol
SMILESCCCCC(C)C(C)(O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-5-6-7-15(3)17(4,18)12-13-21(19,20)16-10-8-14(2)9-11-16/h8-11,15,18H,5-7,12-13H2,1-4H3
InChIKeyIONNQQGDLHINSQ-UHFFFAOYSA-N
MW312.47 g/mol
LogP3.74
Rot. Bonds8

About 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol

3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol (PubChem CID 20563699) has the molecular formula C17H28O3S and a molecular weight of 312.47 g/mol. Its IUPAC name is 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol.

Molecular Properties

Compound Name3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol
PubChem CID20563699
Molecular FormulaC17H28O3S
Molecular Weight312.47 g/mol
Exact Mass312.18
IUPAC Name3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol
SMILESCCCCC(C)C(C)(O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H28O3S/c1-5-6-7-15(3)17(4,18)12-13-21(19,20)16-10-8-14(2)9-11-16/h8-11,15,18H,5-7,12-13H2,1-4H3
InChIKeyIONNQQGDLHINSQ-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol?
The IUPAC name of 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol (CID 20563699) is 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol.
What is the SMILES notation for 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol?
The canonical SMILES for 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol is CCCCC(C)C(C)(O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol?
The InChIKey is IONNQQGDLHINSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-5-6-7-15(3)17(4,18)12-13-21(19,20)16-10-8-14(2)9-11-16/h8-11,15,18H,5-7,12-13H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol?
3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol has a molecular weight of 312.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-(4-methylphenyl)sulfonyloctan-3-ol is sourced from PubChem (CID 20563699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).