2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid

C18H22O5S — CID 101291386

IUPAC2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
SMILESCCCCCCc1ccc(Oc2cc(O)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-10-16(11-8-14)23-17-13-15(19)9-12-18(17)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22)
InChIKeyXPKAWJVIPQNUIA-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.55
Rot. Bonds8

About 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid

2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid (PubChem CID 101291386) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
PubChem CID101291386
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid
SMILESCCCCCCc1ccc(Oc2cc(O)ccc2S(=O)(=O)O)cc1
InChIInChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-10-16(11-8-14)23-17-13-15(19)9-12-18(17)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22)
InChIKeyXPKAWJVIPQNUIA-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'}

Analyze 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-hydroxyphenoxy)-4-nonylbenzenesulfonic acid
CID 101294205
2-(4-dodecylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101296012
5-decyl-2-(4-hydroxyphenoxy)benzenesulfonic acid
CID 101294992
2-hydroxy-3-(4-tetradecylphenoxy)benzenesulfonic acid
CID 101296988
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
4-(4-hexylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101291422
3-(4-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295082
sodium 4-(4-heptylphenoxy)-3-sulfophenolate
CID 101291809
sodium 5-(4-hexylphenoxy)-2-sulfophenolate
CID 101291427
sodium 2-(4-decylphenoxy)-6-sulfophenolate
CID 101295069
4-(4-dodecylphenoxy)phenol
CID 134258509
3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid?
The IUPAC name of 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid (CID 101291386) is 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid is CCCCCCc1ccc(Oc2cc(O)ccc2S(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid?
The InChIKey is XPKAWJVIPQNUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-2-3-4-5-6-14-7-10-16(11-8-14)23-17-13-15(19)9-12-18(17)24(20,21)22/h7-13,19H,2-6H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid?
2-(4-hexylphenoxy)-4-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 2-(4-hexylphenoxy)-4-hydroxybenzenesulfonic acid is sourced from PubChem (CID 101291386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).