pentyl 3-methylpent-2-ene-1-sulfonate

C11H22O3S — CID 174865066

IUPACpentyl 3-methylpent-2-ene-1-sulfonate
SMILESCCCCCOS(=O)(=O)CC=C(C)CC
InChIInChI=1S/C11H22O3S/c1-4-6-7-9-14-15(12,13)10-8-11(3)5-2/h8H,4-7,9-10H2,1-3H3
InChIKeyOQXOATPPCFOLRG-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.88
Rot. Bonds8

About pentyl 3-methylpent-2-ene-1-sulfonate

pentyl 3-methylpent-2-ene-1-sulfonate (PubChem CID 174865066) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is pentyl 3-methylpent-2-ene-1-sulfonate.

Molecular Properties

Compound Namepentyl 3-methylpent-2-ene-1-sulfonate
PubChem CID174865066
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Namepentyl 3-methylpent-2-ene-1-sulfonate
SMILESCCCCCOS(=O)(=O)CC=C(C)CC
InChIInChI=1S/C11H22O3S/c1-4-6-7-9-14-15(12,13)10-8-11(3)5-2/h8H,4-7,9-10H2,1-3H3
InChIKeyOQXOATPPCFOLRG-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 3-methylpent-2-ene-1-sulfonate?
The IUPAC name of pentyl 3-methylpent-2-ene-1-sulfonate (CID 174865066) is pentyl 3-methylpent-2-ene-1-sulfonate.
What is the SMILES notation for pentyl 3-methylpent-2-ene-1-sulfonate?
The canonical SMILES for pentyl 3-methylpent-2-ene-1-sulfonate is CCCCCOS(=O)(=O)CC=C(C)CC.
What is the InChIKey of pentyl 3-methylpent-2-ene-1-sulfonate?
The InChIKey is OQXOATPPCFOLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-4-6-7-9-14-15(12,13)10-8-11(3)5-2/h8H,4-7,9-10H2,1-3H3.
What are the key properties of pentyl 3-methylpent-2-ene-1-sulfonate?
pentyl 3-methylpent-2-ene-1-sulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-methylpent-2-ene-1-sulfonate is sourced from PubChem (CID 174865066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).