(Z)-octadec-9-ene-1-sulfonic acid

C18H36O3S — CID 6912871

IUPAC(Z)-octadec-9-ene-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-
InChIKeyXQKYXKGDNYKVTR-KTKRTIGZSA-N
MW332.55 g/mol
LogP5.91
Rot. Bonds16

About (Z)-octadec-9-ene-1-sulfonic acid

(Z)-octadec-9-ene-1-sulfonic acid (PubChem CID 6912871) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is (Z)-octadec-9-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-octadec-9-ene-1-sulfonic acid
PubChem CID6912871
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name(Z)-octadec-9-ene-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-
InChIKeyXQKYXKGDNYKVTR-KTKRTIGZSA-N
XLogP5.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-ene-1-sulfonic acid?
The IUPAC name of (Z)-octadec-9-ene-1-sulfonic acid (CID 6912871) is (Z)-octadec-9-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-octadec-9-ene-1-sulfonic acid?
The canonical SMILES for (Z)-octadec-9-ene-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCCS(=O)(=O)O.
What is the InChIKey of (Z)-octadec-9-ene-1-sulfonic acid?
The InChIKey is XQKYXKGDNYKVTR-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h9-10H,2-8,11-18H2,1H3,(H,19,20,21)/b10-9-.
What are the key properties of (Z)-octadec-9-ene-1-sulfonic acid?
(Z)-octadec-9-ene-1-sulfonic acid has a molecular weight of 332.55 g/mol, XLogP of 5.91, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-ene-1-sulfonic acid is sourced from PubChem (CID 6912871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).