3-hydroxybenzenesulfonate;trioctadecylazanium

C60H117NO4S — CID 139841097

IUPAC3-hydroxybenzenesulfonate;trioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])c1cccc(O)c1
InChIInChI=1S/C54H111N.C6H6O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;7-5-2-1-3-6(4-5)11(8,9)10/h4-54H2,1-3H3;1-4,7H,(H,8,9,10)
InChIKeyRRDJTUWOUAKTRB-UHFFFAOYSA-N
MW948.67 g/mol
LogP18.95
Rot. Bonds52

About 3-hydroxybenzenesulfonate;trioctadecylazanium

3-hydroxybenzenesulfonate;trioctadecylazanium (PubChem CID 139841097) has the molecular formula C60H117NO4S and a molecular weight of 948.67 g/mol. Its IUPAC name is 3-hydroxybenzenesulfonate;trioctadecylazanium.

Molecular Properties

Compound Name3-hydroxybenzenesulfonate;trioctadecylazanium
PubChem CID139841097
Molecular FormulaC60H117NO4S
Molecular Weight948.67 g/mol
Exact Mass947.87
IUPAC Name3-hydroxybenzenesulfonate;trioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])c1cccc(O)c1
InChIInChI=1S/C54H111N.C6H6O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;7-5-2-1-3-6(4-5)11(8,9)10/h4-54H2,1-3H3;1-4,7H,(H,8,9,10)
InChIKeyRRDJTUWOUAKTRB-UHFFFAOYSA-N
XLogP18.95
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.67
LogP ≤ 518.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-hydroxybenzenesulfonate;trioctadecylazanium 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

4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
CID 118689816
sodium 3-pentatriacontylbenzenesulfonate
CID 101306469
calcium bis(3-hexacosylbenzenesulfonate)
CID 101306313
magnesium bis(3-hentriacontylbenzenesulfonate)
CID 101306401
potassium 3-hexadecylbenzenesulfonate
CID 23666632
potassium 3-hentetracontylbenzenesulfonate
CID 101306573
sodium 3-octatetracontylbenzenesulfonate
CID 101306953
sodium;benzenesulfonate;dodecane
CID 23720024
2,3-diaminobenzenesulfonate;tripentylazanium
CID 139707306
bis(dihexadecyl(2-hydroxyethyl)azanium);sulfate
CID 139830431
calcium;3-(3-hydroxyphenoxy)-4-octylbenzenesulfonic acid;4-octyl-3-(3-oxidophenoxy)benzenesulfonate
CID 101293970
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(tripentylazanium)
CID 18926774

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybenzenesulfonate;trioctadecylazanium?
The IUPAC name of 3-hydroxybenzenesulfonate;trioctadecylazanium (CID 139841097) is 3-hydroxybenzenesulfonate;trioctadecylazanium.
What is the SMILES notation for 3-hydroxybenzenesulfonate;trioctadecylazanium?
The canonical SMILES for 3-hydroxybenzenesulfonate;trioctadecylazanium is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])c1cccc(O)c1.
What is the InChIKey of 3-hydroxybenzenesulfonate;trioctadecylazanium?
The InChIKey is RRDJTUWOUAKTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H111N.C6H6O4S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;7-5-2-1-3-6(4-5)11(8,9)10/h4-54H2,1-3H3;1-4,7H,(H,8,9,10).
What are the key properties of 3-hydroxybenzenesulfonate;trioctadecylazanium?
3-hydroxybenzenesulfonate;trioctadecylazanium has a molecular weight of 948.67 g/mol, XLogP of 18.95, 52 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybenzenesulfonate;trioctadecylazanium is sourced from PubChem (CID 139841097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).