4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid

C24H34O5S — CID 101295926

IUPAC4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1Oc1ccccc1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(25)24(30(26,27)28)19-23(20)29-21-16-13-11-14-17-21/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28)
InChIKeyBISSRGUKJYRPOZ-UHFFFAOYSA-N
MW434.60 g/mol
LogP6.89
Rot. Bonds14

About 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid

4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid (PubChem CID 101295926) has the molecular formula C24H34O5S and a molecular weight of 434.60 g/mol. Its IUPAC name is 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
PubChem CID101295926
Molecular FormulaC24H34O5S
Molecular Weight434.60 g/mol
Exact Mass434.21
IUPAC Name4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1Oc1ccccc1
InChIInChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(25)24(30(26,27)28)19-23(20)29-21-16-13-11-14-17-21/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28)
InChIKeyBISSRGUKJYRPOZ-UHFFFAOYSA-N
XLogP6.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-nonyl-5-phenoxybenzenesulfonic acid
CID 101294163
2-hexyl-5-hydroxy-4-phenoxybenzenesulfonic acid
CID 101291180
5-hydroxy-4-phenoxy-2-undecylbenzenesulfonic acid
CID 101295460
5-hydroxy-4-phenoxy-2-tridecylbenzenesulfonic acid
CID 101296418
calcium;5-heptyl-2-hydroxy-4-phenoxybenzenesulfonic acid;5-heptyl-2-oxido-4-phenoxybenzenesulfonate
CID 101292063
calcium;2-hydroxy-5-octyl-4-phenoxybenzenesulfonic acid;5-octyl-2-oxido-4-phenoxybenzenesulfonate
CID 101293763
4-dodecyl-6-phenoxybenzene-1,3-disulfonic acid
CID 101303508
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
potassium 5-heptyl-2-phenoxy-4-sulfophenolate
CID 101291934
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid?
The IUPAC name of 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid (CID 101295926) is 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid.
What is the SMILES notation for 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid?
The canonical SMILES for 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid is CCCCCCCCCCCCc1cc(O)c(S(=O)(=O)O)cc1Oc1ccccc1.
What is the InChIKey of 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid?
The InChIKey is BISSRGUKJYRPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5S/c1-2-3-4-5-6-7-8-9-10-12-15-20-18-22(25)24(30(26,27)28)19-23(20)29-21-16-13-11-14-17-21/h11,13-14,16-19,25H,2-10,12,15H2,1H3,(H,26,27,28).
What are the key properties of 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid?
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid has a molecular weight of 434.60 g/mol, XLogP of 6.89, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101295926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).