sodium oct-2-ene-1-sulfonate

C8H15NaO3S — CID 140570664

IUPACsodium oct-2-ene-1-sulfonate
SMILESCCCCCC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h6-7H,2-5,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyAKAFUKAXJTTYHO-UHFFFAOYSA-M
MW214.26 g/mol
LogP-1.33
Rot. Bonds6

About sodium oct-2-ene-1-sulfonate

sodium oct-2-ene-1-sulfonate (PubChem CID 140570664) has the molecular formula C8H15NaO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is sodium oct-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium oct-2-ene-1-sulfonate
PubChem CID140570664
Molecular FormulaC8H15NaO3S
Molecular Weight214.26 g/mol
Exact Mass214.06
IUPAC Namesodium oct-2-ene-1-sulfonate
SMILESCCCCCC=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h6-7H,2-5,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyAKAFUKAXJTTYHO-UHFFFAOYSA-M
XLogP-1.33
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.33
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_2', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
(Z)-tridec-2-ene-1-sulfonic acid
CID 139805956
nonadec-2-ene-1-sulfonic acid
CID 54546820
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
(E)-octacos-2-ene-1-sulfonic acid
CID 90188027
(E)-N,N-diethyloct-2-ene-1-sulfonamide
CID 121010010
sodium 3-oxoicos-11-ene-1-sulfonate
CID 173441530
sodium (Z)-octadec-9-ene-2-sulfonate
CID 175536487
sodium [(Z)-dec-3-enyl] sulfate
CID 102352098
silver;sodium;bis(2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonate)
CID 159978293
disodium;hydride;(Z)-octadec-9-ene
CID 173005527

Frequently Asked Questions

What is the IUPAC name of sodium oct-2-ene-1-sulfonate?
The IUPAC name of sodium oct-2-ene-1-sulfonate (CID 140570664) is sodium oct-2-ene-1-sulfonate.
What is the SMILES notation for sodium oct-2-ene-1-sulfonate?
The canonical SMILES for sodium oct-2-ene-1-sulfonate is CCCCCC=CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium oct-2-ene-1-sulfonate?
The InChIKey is AKAFUKAXJTTYHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h6-7H,2-5,8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium oct-2-ene-1-sulfonate?
sodium oct-2-ene-1-sulfonate has a molecular weight of 214.26 g/mol, XLogP of -1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium oct-2-ene-1-sulfonate is sourced from PubChem (CID 140570664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).