ethyl hept-1-ene-2-sulfonate

C9H18O3S — CID 87577761

IUPACethyl hept-1-ene-2-sulfonate
SMILESC=C(CCCCC)S(=O)(=O)OCC
InChIInChI=1S/C9H18O3S/c1-4-6-7-8-9(3)13(10,11)12-5-2/h3-8H2,1-2H3
InChIKeyOIRJPAIKFXMLKX-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.45
Rot. Bonds7

About ethyl hept-1-ene-2-sulfonate

ethyl hept-1-ene-2-sulfonate (PubChem CID 87577761) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is ethyl hept-1-ene-2-sulfonate.

Molecular Properties

Compound Nameethyl hept-1-ene-2-sulfonate
PubChem CID87577761
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Nameethyl hept-1-ene-2-sulfonate
SMILESC=C(CCCCC)S(=O)(=O)OCC
InChIInChI=1S/C9H18O3S/c1-4-6-7-8-9(3)13(10,11)12-5-2/h3-8H2,1-2H3
InChIKeyOIRJPAIKFXMLKX-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl hept-1-ene-2-sulfonate?
The IUPAC name of ethyl hept-1-ene-2-sulfonate (CID 87577761) is ethyl hept-1-ene-2-sulfonate.
What is the SMILES notation for ethyl hept-1-ene-2-sulfonate?
The canonical SMILES for ethyl hept-1-ene-2-sulfonate is C=C(CCCCC)S(=O)(=O)OCC.
What is the InChIKey of ethyl hept-1-ene-2-sulfonate?
The InChIKey is OIRJPAIKFXMLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-4-6-7-8-9(3)13(10,11)12-5-2/h3-8H2,1-2H3.
What are the key properties of ethyl hept-1-ene-2-sulfonate?
ethyl hept-1-ene-2-sulfonate has a molecular weight of 206.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hept-1-ene-2-sulfonate is sourced from PubChem (CID 87577761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).