3,4-dimethyloct-3-ene-1-sulfonic acid

C10H20O3S — CID 54331089

IUPAC3,4-dimethyloct-3-ene-1-sulfonic acid
SMILESCCCCC(C)=C(C)CCS(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-4-5-6-9(2)10(3)7-8-14(11,12)13/h4-8H2,1-3H3,(H,11,12,13)
InChIKeySYJXMGYZHMTQGC-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.79
Rot. Bonds6

About 3,4-dimethyloct-3-ene-1-sulfonic acid

3,4-dimethyloct-3-ene-1-sulfonic acid (PubChem CID 54331089) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3,4-dimethyloct-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3,4-dimethyloct-3-ene-1-sulfonic acid
PubChem CID54331089
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3,4-dimethyloct-3-ene-1-sulfonic acid
SMILESCCCCC(C)=C(C)CCS(=O)(=O)O
InChIInChI=1S/C10H20O3S/c1-4-5-6-9(2)10(3)7-8-14(11,12)13/h4-8H2,1-3H3,(H,11,12,13)
InChIKeySYJXMGYZHMTQGC-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloct-3-ene-1-sulfonic acid?
The IUPAC name of 3,4-dimethyloct-3-ene-1-sulfonic acid (CID 54331089) is 3,4-dimethyloct-3-ene-1-sulfonic acid.
What is the SMILES notation for 3,4-dimethyloct-3-ene-1-sulfonic acid?
The canonical SMILES for 3,4-dimethyloct-3-ene-1-sulfonic acid is CCCCC(C)=C(C)CCS(=O)(=O)O.
What is the InChIKey of 3,4-dimethyloct-3-ene-1-sulfonic acid?
The InChIKey is SYJXMGYZHMTQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-5-6-9(2)10(3)7-8-14(11,12)13/h4-8H2,1-3H3,(H,11,12,13).
What are the key properties of 3,4-dimethyloct-3-ene-1-sulfonic acid?
3,4-dimethyloct-3-ene-1-sulfonic acid has a molecular weight of 220.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloct-3-ene-1-sulfonic acid is sourced from PubChem (CID 54331089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).