hexadecyl benzenesulfonate

C22H38O3S — CID 5238354

IUPAChexadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKeyWZXYXXWJPMLRGG-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.87
Rot. Bonds17

About hexadecyl benzenesulfonate

hexadecyl benzenesulfonate (PubChem CID 5238354) has the molecular formula C22H38O3S and a molecular weight of 382.61 g/mol. Its IUPAC name is hexadecyl benzenesulfonate.

Molecular Properties

Compound Namehexadecyl benzenesulfonate
PubChem CID5238354
Molecular FormulaC22H38O3S
Molecular Weight382.61 g/mol
Exact Mass382.25
IUPAC Namehexadecyl benzenesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKeyWZXYXXWJPMLRGG-UHFFFAOYSA-N
XLogP6.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.87
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'}

Analyze hexadecyl benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157196428
CID 157196428
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 172858891
CID 172858891
alumane;dodecyl benzenesulfonate
CID 173065737
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
azane;dodecyl benzenesulfonate
CID 172704339
azane;octyl benzenesulfonate
CID 166707039
azane;tetradecyl benzenesulfonate
CID 87099151
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
potassium;hydride;pentadecyl benzenesulfonate
CID 173412768

Frequently Asked Questions

What is the IUPAC name of hexadecyl benzenesulfonate?
The IUPAC name of hexadecyl benzenesulfonate (CID 5238354) is hexadecyl benzenesulfonate.
What is the SMILES notation for hexadecyl benzenesulfonate?
The canonical SMILES for hexadecyl benzenesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of hexadecyl benzenesulfonate?
The InChIKey is WZXYXXWJPMLRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-26(23,24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3.
What are the key properties of hexadecyl benzenesulfonate?
hexadecyl benzenesulfonate has a molecular weight of 382.61 g/mol, XLogP of 6.87, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl benzenesulfonate is sourced from PubChem (CID 5238354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).