sodium (Z)-octadec-9-ene-2-sulfonate

C18H35NaO3S — CID 175536487

IUPACsodium (Z)-octadec-9-ene-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;/h10-11,18H,3-9,12-17H2,1-2H3,(H,19,20,21);/q;+1/p-1/b11-10-;
InChIKeyRIEDKXUZIJZFFG-GMFCBQQYSA-M
MW354.53 g/mol
LogP2.57
Rot. Bonds15

About sodium (Z)-octadec-9-ene-2-sulfonate

sodium (Z)-octadec-9-ene-2-sulfonate (PubChem CID 175536487) has the molecular formula C18H35NaO3S and a molecular weight of 354.53 g/mol. Its IUPAC name is sodium (Z)-octadec-9-ene-2-sulfonate.

Molecular Properties

Compound Namesodium (Z)-octadec-9-ene-2-sulfonate
PubChem CID175536487
Molecular FormulaC18H35NaO3S
Molecular Weight354.53 g/mol
Exact Mass354.22
IUPAC Namesodium (Z)-octadec-9-ene-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C18H36O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;/h10-11,18H,3-9,12-17H2,1-2H3,(H,19,20,21);/q;+1/p-1/b11-10-;
InChIKeyRIEDKXUZIJZFFG-GMFCBQQYSA-M
XLogP2.57
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 52.57
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
sodium (Z)-octadec-1-ene-1-sulfonate
CID 23695355
sodium oct-2-ene-1-sulfonate
CID 140570664
(E)-2-methylheptadec-8-ene
CID 20541049
(E)-13-methyltetracos-6-ene
CID 173194183
(E)-2-methylheptadec-7-ene
CID 173124832
(Z)-22-methyltricos-9-ene
CID 152752766
heptatriaconta-6,28-dien-19-amine
CID 123539967
2-methylhenicos-9-ene
CID 54211724
12-methylicos-6-ene
CID 91498266
(Z)-14-methyltricos-9-ene
CID 15730850
11-methylheptadec-6-ene
CID 91113943

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-octadec-9-ene-2-sulfonate?
The IUPAC name of sodium (Z)-octadec-9-ene-2-sulfonate (CID 175536487) is sodium (Z)-octadec-9-ene-2-sulfonate.
What is the SMILES notation for sodium (Z)-octadec-9-ene-2-sulfonate?
The canonical SMILES for sodium (Z)-octadec-9-ene-2-sulfonate is CCCCCCCC/C=C\CCCCCCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-octadec-9-ene-2-sulfonate?
The InChIKey is RIEDKXUZIJZFFG-GMFCBQQYSA-M. The full InChI is InChI=1S/C18H36O3S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;/h10-11,18H,3-9,12-17H2,1-2H3,(H,19,20,21);/q;+1/p-1/b11-10-;.
What are the key properties of sodium (Z)-octadec-9-ene-2-sulfonate?
sodium (Z)-octadec-9-ene-2-sulfonate has a molecular weight of 354.53 g/mol, XLogP of 2.57, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-octadec-9-ene-2-sulfonate is sourced from PubChem (CID 175536487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).