2-hydroxy-3-octadecylbenzenesulfonic acid

C24H42O4S — CID 20563300

IUPAC2-hydroxy-3-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(24(22)25)29(26,27)28/h18,20-21,25H,2-17,19H2,1H3,(H,26,27,28)
InChIKeyCDEWPBGRFRZUQE-UHFFFAOYSA-N
MW426.66 g/mol
LogP7.44
Rot. Bonds18

About 2-hydroxy-3-octadecylbenzenesulfonic acid

2-hydroxy-3-octadecylbenzenesulfonic acid (PubChem CID 20563300) has the molecular formula C24H42O4S and a molecular weight of 426.66 g/mol. Its IUPAC name is 2-hydroxy-3-octadecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-octadecylbenzenesulfonic acid
PubChem CID20563300
Molecular FormulaC24H42O4S
Molecular Weight426.66 g/mol
Exact Mass426.28
IUPAC Name2-hydroxy-3-octadecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1O
InChIInChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(24(22)25)29(26,27)28/h18,20-21,25H,2-17,19H2,1H3,(H,26,27,28)
InChIKeyCDEWPBGRFRZUQE-UHFFFAOYSA-N
XLogP7.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.66
LogP ≤ 57.44
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

3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-docosylbenzenesulfonic acid
CID 14818387
2,3-diheptylbenzenesulfonic acid
CID 122610793
3-dodecyl-2-methylbenzenesulfonic acid
CID 14917352
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
sodium 2-decylbenzenesulfonic acid
CID 23072893
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-octadecylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-3-octadecylbenzenesulfonic acid (CID 20563300) is 2-hydroxy-3-octadecylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-3-octadecylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-3-octadecylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-octadecylbenzenesulfonic acid?
The InChIKey is CDEWPBGRFRZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(24(22)25)29(26,27)28/h18,20-21,25H,2-17,19H2,1H3,(H,26,27,28).
What are the key properties of 2-hydroxy-3-octadecylbenzenesulfonic acid?
2-hydroxy-3-octadecylbenzenesulfonic acid has a molecular weight of 426.66 g/mol, XLogP of 7.44, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-octadecylbenzenesulfonic acid is sourced from PubChem (CID 20563300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).