4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid

C22H30O5S — CID 101294940

IUPAC4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(28(24,25)26)22(21(18)23)27-19-14-11-9-12-15-19/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26)
InChIKeyKRDLLYQDIMLUHJ-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid

4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid (PubChem CID 101294940) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
PubChem CID101294940
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(28(24,25)26)22(21(18)23)27-19-14-11-9-12-15-19/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26)
InChIKeyKRDLLYQDIMLUHJ-UHFFFAOYSA-N
XLogP6.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 56.11
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-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
potassium 2-phenoxy-3-sulfo-6-tetradecylphenolate
CID 101297087
sodium 6-hexyl-2-phenoxy-3-sulfophenolate
CID 101291200
sodium 6-heptyl-2-phenoxy-3-sulfophenolate
CID 101291695
potassium 2-phenoxy-6-sulfo-3-tetradecylphenolate
CID 101297100
sodium 3-heptyl-2-phenoxy-6-sulfophenolate
CID 101291721
2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
CID 101296366
2-hydroxy-5-phenoxy-3-undecylbenzenesulfonic acid
CID 101295440
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926

Frequently Asked Questions

What is the IUPAC name of 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The IUPAC name of 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid (CID 101294940) is 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid is CCCCCCCCCCc1ccc(S(=O)(=O)O)c(Oc2ccccc2)c1O.
What is the InChIKey of 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
The InChIKey is KRDLLYQDIMLUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-10-13-18-16-17-20(28(24,25)26)22(21(18)23)27-19-14-11-9-12-15-19/h9,11-12,14-17,23H,2-8,10,13H2,1H3,(H,24,25,26).
What are the key properties of 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid?
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid has a molecular weight of 406.54 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 101294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).