8-ethylsulfonyl-2,2-dimethyloctan-3-ol

C12H26O3S — CID 65096942

IUPAC8-ethylsulfonyl-2,2-dimethyloctan-3-ol
SMILESCCS(=O)(=O)CCCCCC(O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-5-16(14,15)10-8-6-7-9-11(13)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyJZOPAWTTWYEWPS-UHFFFAOYSA-N
MW250.40 g/mol
LogP2.39
Rot. Bonds7

About 8-ethylsulfonyl-2,2-dimethyloctan-3-ol

8-ethylsulfonyl-2,2-dimethyloctan-3-ol (PubChem CID 65096942) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 8-ethylsulfonyl-2,2-dimethyloctan-3-ol.

Molecular Properties

Compound Name8-ethylsulfonyl-2,2-dimethyloctan-3-ol
PubChem CID65096942
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name8-ethylsulfonyl-2,2-dimethyloctan-3-ol
SMILESCCS(=O)(=O)CCCCCC(O)C(C)(C)C
InChIInChI=1S/C12H26O3S/c1-5-16(14,15)10-8-6-7-9-11(13)12(2,3)4/h11,13H,5-10H2,1-4H3
InChIKeyJZOPAWTTWYEWPS-UHFFFAOYSA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 52.39
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 8-ethylsulfonyl-2,2-dimethyloctan-3-ol?
The IUPAC name of 8-ethylsulfonyl-2,2-dimethyloctan-3-ol (CID 65096942) is 8-ethylsulfonyl-2,2-dimethyloctan-3-ol.
What is the SMILES notation for 8-ethylsulfonyl-2,2-dimethyloctan-3-ol?
The canonical SMILES for 8-ethylsulfonyl-2,2-dimethyloctan-3-ol is CCS(=O)(=O)CCCCCC(O)C(C)(C)C.
What is the InChIKey of 8-ethylsulfonyl-2,2-dimethyloctan-3-ol?
The InChIKey is JZOPAWTTWYEWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-5-16(14,15)10-8-6-7-9-11(13)12(2,3)4/h11,13H,5-10H2,1-4H3.
What are the key properties of 8-ethylsulfonyl-2,2-dimethyloctan-3-ol?
8-ethylsulfonyl-2,2-dimethyloctan-3-ol has a molecular weight of 250.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-2,2-dimethyloctan-3-ol is sourced from PubChem (CID 65096942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).