5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid

C22H30O5S — CID 101294992

IUPAC5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-16-21(22(17-18)28(24,25)26)27-20-14-12-19(23)13-15-20/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyYVHUGMRYCANMHC-UHFFFAOYSA-N
MW406.54 g/mol
LogP6.11
Rot. Bonds12

About 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid

5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid (PubChem CID 101294992) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
PubChem CID101294992
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(Oc2ccc(O)cc2)c(S(=O)(=O)O)c1
InChIInChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-16-21(22(17-18)28(24,25)26)27-20-14-12-19(23)13-15-20/h11-17,23H,2-10H2,1H3,(H,24,25,26)
InChIKeyYVHUGMRYCANMHC-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

2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
sodium 4-(2-sulfo-4-undecylphenoxy)phenolate
CID 101295471
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
5-heptyl-2-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291746
5-nonyl-2-[6-(4-nonyl-2-sulfophenoxy)hexoxy]benzenesulfonic acid
CID 91030401
sodium 3-(4-octyl-2-sulfophenoxy)phenolate
CID 101293776
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The IUPAC name of 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid (CID 101294992) is 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid.
What is the SMILES notation for 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The canonical SMILES for 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid is CCCCCCCCCCc1ccc(Oc2ccc(O)cc2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
The InChIKey is YVHUGMRYCANMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S/c1-2-3-4-5-6-7-8-9-10-18-11-16-21(22(17-18)28(24,25)26)27-20-14-12-19(23)13-15-20/h11-17,23H,2-10H2,1H3,(H,24,25,26).
What are the key properties of 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid?
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic 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 5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101294992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).