6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol

C16H34O4S — CID 11522657

IUPAC6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCS(=O)(=O)CCCCC(C)(C)CO
InChIInChI=1S/C16H34O4S/c1-15(2,13-17)9-5-7-11-21(19,20)12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
InChIKeyOYQSJMWUGOTDED-UHFFFAOYSA-N
MW322.51 g/mol
LogP2.78
Rot. Bonds12

About 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol

6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol (PubChem CID 11522657) has the molecular formula C16H34O4S and a molecular weight of 322.51 g/mol. Its IUPAC name is 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol
PubChem CID11522657
Molecular FormulaC16H34O4S
Molecular Weight322.51 g/mol
Exact Mass322.22
IUPAC Name6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol
SMILESCC(C)(CO)CCCCS(=O)(=O)CCCCC(C)(C)CO
InChIInChI=1S/C16H34O4S/c1-15(2,13-17)9-5-7-11-21(19,20)12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
InChIKeyOYQSJMWUGOTDED-UHFFFAOYSA-N
XLogP2.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol?
The IUPAC name of 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol (CID 11522657) is 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol.
What is the SMILES notation for 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol?
The canonical SMILES for 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol is CC(C)(CO)CCCCS(=O)(=O)CCCCC(C)(C)CO.
What is the InChIKey of 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol?
The InChIKey is OYQSJMWUGOTDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S/c1-15(2,13-17)9-5-7-11-21(19,20)12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3.
What are the key properties of 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol?
6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol has a molecular weight of 322.51 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-5,5-dimethylhexyl)sulfonyl-2,2-dimethylhexan-1-ol is sourced from PubChem (CID 11522657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).