4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid

C18H22O5S — CID 101291422

IUPAC4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
SMILESCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2O)cc1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-18-12-11-16(13-17(18)19)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22)
InChIKeyCXXOUTGBXGFJBL-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds8

About 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid

4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid (PubChem CID 101291422) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
PubChem CID101291422
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
SMILESCCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2O)cc1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-18-12-11-16(13-17(18)19)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22)
InChIKeyCXXOUTGBXGFJBL-UHFFFAOYSA-N
XLogP4.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.55
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

3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid
CID 101295590
potassium 5-sulfo-2-(4-tridecylphenoxy)phenolate
CID 101296685
3-hydroxy-4-(3-undecylphenoxy)benzenesulfonic acid
CID 101295572
4-(3-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291420
sodium 2-(4-sulfophenoxy)-5-tridecylphenolate
CID 101296549
3-decyl-4-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101295034
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
4-(4-hydroxyphenoxy)-3-octylbenzenesulfonic acid
CID 101293821
calcium;3-(2-hydroxy-4-undecylphenoxy)benzenesulfonic acid;3-(2-oxido-4-undecylphenoxy)benzenesulfonate
CID 101295855
2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
CID 101291386
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The IUPAC name of 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid (CID 101291422) is 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid.
What is the SMILES notation for 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The canonical SMILES for 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid is CCCCCCc1ccc(Oc2ccc(S(=O)(=O)O)cc2O)cc1.
What is the InChIKey of 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
The InChIKey is CXXOUTGBXGFJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-9-15(10-8-14)23-18-12-11-16(13-17(18)19)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid?
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid has a molecular weight of 350.44 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101291422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).