3-butylhept-2-ene-1-sulfonic acid

C11H22O3S — CID 88537183

IUPAC3-butylhept-2-ene-1-sulfonic acid
SMILESCCCCC(=CCS(=O)(=O)O)CCCC
InChIInChI=1S/C11H22O3S/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14/h9H,3-8,10H2,1-2H3,(H,12,13,14)
InChIKeyDQLBWCXEXIYACX-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.18
Rot. Bonds8

About 3-butylhept-2-ene-1-sulfonic acid

3-butylhept-2-ene-1-sulfonic acid (PubChem CID 88537183) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-butylhept-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-butylhept-2-ene-1-sulfonic acid
PubChem CID88537183
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name3-butylhept-2-ene-1-sulfonic acid
SMILESCCCCC(=CCS(=O)(=O)O)CCCC
InChIInChI=1S/C11H22O3S/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14/h9H,3-8,10H2,1-2H3,(H,12,13,14)
InChIKeyDQLBWCXEXIYACX-UHFFFAOYSA-N
XLogP3.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.18
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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Related Compounds

Sodium C12 olefin sulfonate
CID 44150844
Sodium dodec-2-ene-1-sulfonate
CID 74934810
4-Methylundeca-1,9-diene-6-sulfonic acid
CID 129887821
(E)-oct-2-ene-1-sulfonic acid
CID 14449295
Nonadec-10-ene-1-sulfonic acid
CID 53832883
Methyl-7-octene-sulphonic acid
CID 129690548
Octadec-9-ene-1-sulfonic acid
CID 84779
(Z)-octadec-9-ene-1-sulfonic acid
CID 6912871
(E)-dodec-2-ene-1-sulfonic acid
CID 23287932
CID 88379900
CID 88379900
CID 170843032
CID 170843032
5,9,13-Trimethyltetradeca-4,8,12-triene-2-sulfonic acid
CID 91022277

Frequently Asked Questions

What is the IUPAC name of 3-butylhept-2-ene-1-sulfonic acid?
The IUPAC name of 3-butylhept-2-ene-1-sulfonic acid (CID 88537183) is 3-butylhept-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-butylhept-2-ene-1-sulfonic acid?
The canonical SMILES for 3-butylhept-2-ene-1-sulfonic acid is CCCCC(=CCS(=O)(=O)O)CCCC.
What is the InChIKey of 3-butylhept-2-ene-1-sulfonic acid?
The InChIKey is DQLBWCXEXIYACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-5-7-11(8-6-4-2)9-10-15(12,13)14/h9H,3-8,10H2,1-2H3,(H,12,13,14).
What are the key properties of 3-butylhept-2-ene-1-sulfonic acid?
3-butylhept-2-ene-1-sulfonic acid has a molecular weight of 234.36 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylhept-2-ene-1-sulfonic acid is sourced from PubChem (CID 88537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).