2-methylsulfonyloct-7-en-3-ol

C9H18O3S — CID 115804405

IUPAC2-methylsulfonyloct-7-en-3-ol
SMILESC=CCCCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-10H,1,5-7H2,2-3H3
InChIKeyGGXHDGSJHZPIKM-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.14
Rot. Bonds6

About 2-methylsulfonyloct-7-en-3-ol

2-methylsulfonyloct-7-en-3-ol (PubChem CID 115804405) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methylsulfonyloct-7-en-3-ol.

Molecular Properties

Compound Name2-methylsulfonyloct-7-en-3-ol
PubChem CID115804405
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-methylsulfonyloct-7-en-3-ol
SMILESC=CCCCC(O)C(C)S(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-10H,1,5-7H2,2-3H3
InChIKeyGGXHDGSJHZPIKM-UHFFFAOYSA-N
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyloct-7-en-3-ol?
The IUPAC name of 2-methylsulfonyloct-7-en-3-ol (CID 115804405) is 2-methylsulfonyloct-7-en-3-ol.
What is the SMILES notation for 2-methylsulfonyloct-7-en-3-ol?
The canonical SMILES for 2-methylsulfonyloct-7-en-3-ol is C=CCCCC(O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyloct-7-en-3-ol?
The InChIKey is GGXHDGSJHZPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-5-6-7-9(10)8(2)13(3,11)12/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 2-methylsulfonyloct-7-en-3-ol?
2-methylsulfonyloct-7-en-3-ol has a molecular weight of 206.31 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyloct-7-en-3-ol is sourced from PubChem (CID 115804405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).