2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid

C26H38O5S — CID 101297014

IUPAC2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-25(22)31-23-19-20-26(24(27)21-23)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30)
InChIKeyFHJXVJIGNQOQHX-UHFFFAOYSA-N
MW462.65 g/mol
LogP7.67
Rot. Bonds16

About 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid

2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid (PubChem CID 101297014) has the molecular formula C26H38O5S and a molecular weight of 462.65 g/mol. Its IUPAC name is 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
PubChem CID101297014
Molecular FormulaC26H38O5S
Molecular Weight462.65 g/mol
Exact Mass462.24
IUPAC Name2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-25(22)31-23-19-20-26(24(27)21-23)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30)
InChIKeyFHJXVJIGNQOQHX-UHFFFAOYSA-N
XLogP7.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.65
LogP ≤ 57.67
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-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-(3-hydroxy-4-tetradecylphenoxy)benzenesulfonic acid
CID 101297030
2-heptyl-5-(2-hydroxyphenoxy)benzenesulfonic acid
CID 101291770
sodium 2-sulfo-4-(2-tridecylphenoxy)phenolate
CID 101296509
3-hydroxy-5-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296516
3-(2-decylphenoxy)-5-hydroxybenzenesulfonic acid
CID 101295078
3-hydroxy-5-(2-octylphenoxy)benzenesulfonic acid
CID 101293865
2-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574
4-dodecyl-2-hydroxy-5-phenoxybenzenesulfonic acid
CID 101295926
sodium 2-(3-heptyl-4-sulfophenoxy)phenolate
CID 101291793

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid (CID 101297014) is 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid is CCCCCCCCCCCCCCc1ccccc1Oc1ccc(S(=O)(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid?
The InChIKey is FHJXVJIGNQOQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-25(22)31-23-19-20-26(24(27)21-23)32(28,29)30/h14-15,17-21,27H,2-13,16H2,1H3,(H,28,29,30).
What are the key properties of 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid?
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid has a molecular weight of 462.65 g/mol, XLogP of 7.67, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 101297014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).