phenyl octadecane-7-sulfonate

C24H42O3S — CID 86192374

IUPACphenyl octadecane-7-sulfonate
SMILESCCCCCCCCCCCC(CCCCCC)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C24H42O3S/c1-3-5-7-9-10-11-12-13-18-22-24(21-17-8-6-4-2)28(25,26)27-23-19-15-14-16-20-23/h14-16,19-20,24H,3-13,17-18,21-22H2,1-2H3
InChIKeyKGTKSZBDSDMNDE-UHFFFAOYSA-N
MW410.66 g/mol
LogP7.66
Rot. Bonds18

About phenyl octadecane-7-sulfonate

phenyl octadecane-7-sulfonate (PubChem CID 86192374) has the molecular formula C24H42O3S and a molecular weight of 410.66 g/mol. Its IUPAC name is phenyl octadecane-7-sulfonate.

Molecular Properties

Compound Namephenyl octadecane-7-sulfonate
PubChem CID86192374
Molecular FormulaC24H42O3S
Molecular Weight410.66 g/mol
Exact Mass410.29
IUPAC Namephenyl octadecane-7-sulfonate
SMILESCCCCCCCCCCCC(CCCCCC)S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C24H42O3S/c1-3-5-7-9-10-11-12-13-18-22-24(21-17-8-6-4-2)28(25,26)27-23-19-15-14-16-20-23/h14-16,19-20,24H,3-13,17-18,21-22H2,1-2H3
InChIKeyKGTKSZBDSDMNDE-UHFFFAOYSA-N
XLogP7.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.66
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-methyldodecane-1-sulfonate
CID 57290544
phenyl dodecane-1-sulfonate;titanium
CID 174899934
phenyl 1-oxopentadecane-1-sulfonate
CID 175255484
dodecyl phenyl sulfate
CID 14931957
phenyl undecyl sulfate
CID 154488683
tetracosan-8-yloxybenzene
CID 154135377
sodium;dodecyl phenyl sulfate;hydride
CID 173077040
sodium;hydride;phenyl 2-ethylhexane-1-sulfonate
CID 174718751
decan-2-yloxybenzene
CID 12838331
hexoxysulfonyl phenyl sulfate
CID 174405127
undecan-6-yloxybenzene
CID 130316504
CID 172702107
CID 172702107

Frequently Asked Questions

What is the IUPAC name of phenyl octadecane-7-sulfonate?
The IUPAC name of phenyl octadecane-7-sulfonate (CID 86192374) is phenyl octadecane-7-sulfonate.
What is the SMILES notation for phenyl octadecane-7-sulfonate?
The canonical SMILES for phenyl octadecane-7-sulfonate is CCCCCCCCCCCC(CCCCCC)S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl octadecane-7-sulfonate?
The InChIKey is KGTKSZBDSDMNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3S/c1-3-5-7-9-10-11-12-13-18-22-24(21-17-8-6-4-2)28(25,26)27-23-19-15-14-16-20-23/h14-16,19-20,24H,3-13,17-18,21-22H2,1-2H3.
What are the key properties of phenyl octadecane-7-sulfonate?
phenyl octadecane-7-sulfonate has a molecular weight of 410.66 g/mol, XLogP of 7.66, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl octadecane-7-sulfonate is sourced from PubChem (CID 86192374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).