6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid

C18H28O3S — CID 163737079

IUPAC6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid
SMILESC=Cc1ccc(CC(C)(CC)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H28O3S/c1-4-16-9-11-17(12-10-16)15-18(3,5-2)13-7-6-8-14-22(19,20)21/h4,9-12H,1,5-8,13-15H2,2-3H3,(H,19,20,21)
InChIKeyLEODCKCDQVCYGA-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.74
Rot. Bonds10

About 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid

6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid (PubChem CID 163737079) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid.

Molecular Properties

Compound Name6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid
PubChem CID163737079
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid
SMILESC=Cc1ccc(CC(C)(CC)CCCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H28O3S/c1-4-16-9-11-17(12-10-16)15-18(3,5-2)13-7-6-8-14-22(19,20)21/h4,9-12H,1,5-8,13-15H2,2-3H3,(H,19,20,21)
InChIKeyLEODCKCDQVCYGA-UHFFFAOYSA-N
XLogP4.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid?
The IUPAC name of 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid (CID 163737079) is 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid.
What is the SMILES notation for 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid?
The canonical SMILES for 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid is C=Cc1ccc(CC(C)(CC)CCCCCS(=O)(=O)O)cc1.
What is the InChIKey of 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid?
The InChIKey is LEODCKCDQVCYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3S/c1-4-16-9-11-17(12-10-16)15-18(3,5-2)13-7-6-8-14-22(19,20)21/h4,9-12H,1,5-8,13-15H2,2-3H3,(H,19,20,21).
What are the key properties of 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid?
6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid has a molecular weight of 324.49 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethenylphenyl)methyl]-6-methyloctane-1-sulfonic acid is sourced from PubChem (CID 163737079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).