2-methylideneoctadec-3-ene-1-sulfonic acid

C19H36O3S — CID 57228840

IUPAC2-methylideneoctadec-3-ene-1-sulfonic acid
SMILESC=C(C=CCCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-23(20,21)22/h16-17H,2-15,18H2,1H3,(H,20,21,22)
InChIKeyBSGPYUCFDQMKEH-UHFFFAOYSA-N
MW344.56 g/mol
LogP6.08
Rot. Bonds16

About 2-methylideneoctadec-3-ene-1-sulfonic acid

2-methylideneoctadec-3-ene-1-sulfonic acid (PubChem CID 57228840) has the molecular formula C19H36O3S and a molecular weight of 344.56 g/mol. Its IUPAC name is 2-methylideneoctadec-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-methylideneoctadec-3-ene-1-sulfonic acid
PubChem CID57228840
Molecular FormulaC19H36O3S
Molecular Weight344.56 g/mol
Exact Mass344.24
IUPAC Name2-methylideneoctadec-3-ene-1-sulfonic acid
SMILESC=C(C=CCCCCCCCCCCCCCC)CS(=O)(=O)O
InChIInChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-23(20,21)22/h16-17H,2-15,18H2,1H3,(H,20,21,22)
InChIKeyBSGPYUCFDQMKEH-UHFFFAOYSA-N
XLogP6.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylideneoctadec-3-ene-1-sulfonic acid?
The IUPAC name of 2-methylideneoctadec-3-ene-1-sulfonic acid (CID 57228840) is 2-methylideneoctadec-3-ene-1-sulfonic acid.
What is the SMILES notation for 2-methylideneoctadec-3-ene-1-sulfonic acid?
The canonical SMILES for 2-methylideneoctadec-3-ene-1-sulfonic acid is C=C(C=CCCCCCCCCCCCCCC)CS(=O)(=O)O.
What is the InChIKey of 2-methylideneoctadec-3-ene-1-sulfonic acid?
The InChIKey is BSGPYUCFDQMKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-23(20,21)22/h16-17H,2-15,18H2,1H3,(H,20,21,22).
What are the key properties of 2-methylideneoctadec-3-ene-1-sulfonic acid?
2-methylideneoctadec-3-ene-1-sulfonic acid has a molecular weight of 344.56 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylideneoctadec-3-ene-1-sulfonic acid is sourced from PubChem (CID 57228840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).