1-methylsulfonyloctan-2-ol

C9H20O3S — CID 15270509

IUPAC1-methylsulfonyloctan-2-ol
SMILESCCCCCCC(O)CS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-3-4-5-6-7-9(10)8-13(2,11)12/h9-10H,3-8H2,1-2H3
InChIKeyQCLBYAYEGIWCIZ-UHFFFAOYSA-N
MW208.32 g/mol
LogP1.36
Rot. Bonds7

About 1-methylsulfonyloctan-2-ol

1-methylsulfonyloctan-2-ol (PubChem CID 15270509) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 1-methylsulfonyloctan-2-ol.

Molecular Properties

Compound Name1-methylsulfonyloctan-2-ol
PubChem CID15270509
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name1-methylsulfonyloctan-2-ol
SMILESCCCCCCC(O)CS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-3-4-5-6-7-9(10)8-13(2,11)12/h9-10H,3-8H2,1-2H3
InChIKeyQCLBYAYEGIWCIZ-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 51.36
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 1-methylsulfonyloctan-2-ol?
The IUPAC name of 1-methylsulfonyloctan-2-ol (CID 15270509) is 1-methylsulfonyloctan-2-ol.
What is the SMILES notation for 1-methylsulfonyloctan-2-ol?
The canonical SMILES for 1-methylsulfonyloctan-2-ol is CCCCCCC(O)CS(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyloctan-2-ol?
The InChIKey is QCLBYAYEGIWCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-3-4-5-6-7-9(10)8-13(2,11)12/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-methylsulfonyloctan-2-ol?
1-methylsulfonyloctan-2-ol has a molecular weight of 208.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyloctan-2-ol is sourced from PubChem (CID 15270509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).