4-tert-butyl-2-hexadecylbenzenesulfonic acid

C26H46O3S — CID 175694533

IUPAC4-tert-butyl-2-hexadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(C(C)(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22-24(26(2,3)4)20-21-25(23)30(27,28)29/h20-22H,5-19H2,1-4H3,(H,27,28,29)
InChIKeyLGTINHHXVQVRMX-UHFFFAOYSA-N
MW438.72 g/mol
LogP8.25
Rot. Bonds16

About 4-tert-butyl-2-hexadecylbenzenesulfonic acid

4-tert-butyl-2-hexadecylbenzenesulfonic acid (PubChem CID 175694533) has the molecular formula C26H46O3S and a molecular weight of 438.72 g/mol. Its IUPAC name is 4-tert-butyl-2-hexadecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-2-hexadecylbenzenesulfonic acid
PubChem CID175694533
Molecular FormulaC26H46O3S
Molecular Weight438.72 g/mol
Exact Mass438.32
IUPAC Name4-tert-butyl-2-hexadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(C(C)(C)C)ccc1S(=O)(=O)O
InChIInChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22-24(26(2,3)4)20-21-25(23)30(27,28)29/h20-22H,5-19H2,1-4H3,(H,27,28,29)
InChIKeyLGTINHHXVQVRMX-UHFFFAOYSA-N
XLogP8.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.72
LogP ≤ 58.25
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

2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
sodium 4-sulfo-3-tridecylphenolate
CID 101301492
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
2-docosylbenzenesulfonic acid
CID 14818387
sodium 2-decylbenzenesulfonic acid
CID 23072893
2,5-dipropyl-4-undecylbenzenesulfonic acid
CID 102390588
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-hexadecylbenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-2-hexadecylbenzenesulfonic acid (CID 175694533) is 4-tert-butyl-2-hexadecylbenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-2-hexadecylbenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-2-hexadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCc1cc(C(C)(C)C)ccc1S(=O)(=O)O.
What is the InChIKey of 4-tert-butyl-2-hexadecylbenzenesulfonic acid?
The InChIKey is LGTINHHXVQVRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22-24(26(2,3)4)20-21-25(23)30(27,28)29/h20-22H,5-19H2,1-4H3,(H,27,28,29).
What are the key properties of 4-tert-butyl-2-hexadecylbenzenesulfonic acid?
4-tert-butyl-2-hexadecylbenzenesulfonic acid has a molecular weight of 438.72 g/mol, XLogP of 8.25, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-hexadecylbenzenesulfonic acid is sourced from PubChem (CID 175694533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).