sodium;2-hexadecylbenzenesulfonic acid;hydride

C22H39NaO3S — CID 173023486

IUPACsodium;2-hexadecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;;/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyQZPNNXWSTIPXHY-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.07
Rot. Bonds16

About sodium;2-hexadecylbenzenesulfonic acid;hydride

sodium;2-hexadecylbenzenesulfonic acid;hydride (PubChem CID 173023486) has the molecular formula C22H39NaO3S and a molecular weight of 406.61 g/mol. Its IUPAC name is sodium;2-hexadecylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;2-hexadecylbenzenesulfonic acid;hydride
PubChem CID173023486
Molecular FormulaC22H39NaO3S
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Namesodium;2-hexadecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;;/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyQZPNNXWSTIPXHY-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.07
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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Related Compounds

sodium 2-decylbenzenesulfonic acid
CID 23072893
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
dimagnesium;carbonic acid;2-dodecylbenzenesulfonic acid;hydride
CID 173439099
potassium;2-butylbenzenesulfonic acid;hydride
CID 173092606
2-dodecylbenzenesulfonic acid;tetradecylphosphane
CID 173056840
2-[12-(octylamino)dodecyl]benzenesulfonic acid
CID 71371214

Frequently Asked Questions

What is the IUPAC name of sodium;2-hexadecylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;2-hexadecylbenzenesulfonic acid;hydride (CID 173023486) is sodium;2-hexadecylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;2-hexadecylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;2-hexadecylbenzenesulfonic acid;hydride is CCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2-hexadecylbenzenesulfonic acid;hydride?
The InChIKey is QZPNNXWSTIPXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22(21)26(23,24)25;;/h16-17,19-20H,2-15,18H2,1H3,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;2-hexadecylbenzenesulfonic acid;hydride?
sodium;2-hexadecylbenzenesulfonic acid;hydride has a molecular weight of 406.61 g/mol, XLogP of 4.07, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hexadecylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173023486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).