2-hexadecyl-4-hydroxybenzenesulfonic acid

C22H38O4S — CID 101301390

IUPAC2-hexadecyl-4-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C22H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)27(24,25)26/h17-19,23H,2-16H2,1H3,(H,24,25,26)
InChIKeySHWZANYYMHAETG-UHFFFAOYSA-N
MW398.61 g/mol
LogP6.66
Rot. Bonds16

About 2-hexadecyl-4-hydroxybenzenesulfonic acid

2-hexadecyl-4-hydroxybenzenesulfonic acid (PubChem CID 101301390) has the molecular formula C22H38O4S and a molecular weight of 398.61 g/mol. Its IUPAC name is 2-hexadecyl-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-hexadecyl-4-hydroxybenzenesulfonic acid
PubChem CID101301390
Molecular FormulaC22H38O4S
Molecular Weight398.61 g/mol
Exact Mass398.25
IUPAC Name2-hexadecyl-4-hydroxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O
InChIInChI=1S/C22H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)27(24,25)26/h17-19,23H,2-16H2,1H3,(H,24,25,26)
InChIKeySHWZANYYMHAETG-UHFFFAOYSA-N
XLogP6.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

calcium;4-hydroxy-2-tetradecylbenzenesulfonic acid;4-oxido-2-tetradecylbenzenesulfonate
CID 101301542
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879
4-tert-butyl-2-hexadecylbenzenesulfonic acid
CID 175694533
4-(3-hydroxyphenoxy)-2-undecylbenzenesulfonic acid
CID 101295518
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

Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-4-hydroxybenzenesulfonic acid?
The IUPAC name of 2-hexadecyl-4-hydroxybenzenesulfonic acid (CID 101301390) is 2-hexadecyl-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-hexadecyl-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-hexadecyl-4-hydroxybenzenesulfonic acid is CCCCCCCCCCCCCCCCc1cc(O)ccc1S(=O)(=O)O.
What is the InChIKey of 2-hexadecyl-4-hydroxybenzenesulfonic acid?
The InChIKey is SHWZANYYMHAETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-19-21(23)17-18-22(20)27(24,25)26/h17-19,23H,2-16H2,1H3,(H,24,25,26).
What are the key properties of 2-hexadecyl-4-hydroxybenzenesulfonic acid?
2-hexadecyl-4-hydroxybenzenesulfonic acid has a molecular weight of 398.61 g/mol, XLogP of 6.66, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101301390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).