sodium;4-hexadecylbenzenesulfonic acid;hydride

C22H39NaO3S — CID 173423984

IUPACsodium;4-hexadecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25;;/h17-20H,2-16H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyCXJHFJXHIJIYOV-UHFFFAOYSA-N
MW406.61 g/mol
LogP4.07
Rot. Bonds16

About sodium;4-hexadecylbenzenesulfonic acid;hydride

sodium;4-hexadecylbenzenesulfonic acid;hydride (PubChem CID 173423984) has the molecular formula C22H39NaO3S and a molecular weight of 406.61 g/mol. Its IUPAC name is sodium;4-hexadecylbenzenesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;4-hexadecylbenzenesulfonic acid;hydride
PubChem CID173423984
Molecular FormulaC22H39NaO3S
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Namesodium;4-hexadecylbenzenesulfonic acid;hydride
SMILESCCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+]
InChIInChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25;;/h17-20H,2-16H2,1H3,(H,23,24,25);;/q;+1;-1
InChIKeyCXJHFJXHIJIYOV-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

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445
sodium;4-(7-aminoheptyl)benzenesulfonic acid;hydride
CID 173354191
sodium 4-pentatetracontylbenzenesulfonate
CID 101306653
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100

Frequently Asked Questions

What is the IUPAC name of sodium;4-hexadecylbenzenesulfonic acid;hydride?
The IUPAC name of sodium;4-hexadecylbenzenesulfonic acid;hydride (CID 173423984) is sodium;4-hexadecylbenzenesulfonic acid;hydride.
What is the SMILES notation for sodium;4-hexadecylbenzenesulfonic acid;hydride?
The canonical SMILES for sodium;4-hexadecylbenzenesulfonic acid;hydride is CCCCCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.[H-].[Na+].
What is the InChIKey of sodium;4-hexadecylbenzenesulfonic acid;hydride?
The InChIKey is CXJHFJXHIJIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(20-18-21)26(23,24)25;;/h17-20H,2-16H2,1H3,(H,23,24,25);;/q;+1;-1.
What are the key properties of sodium;4-hexadecylbenzenesulfonic acid;hydride?
sodium;4-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;4-hexadecylbenzenesulfonic acid;hydride is sourced from PubChem (CID 173423984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).