2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid

C25H36O5S — CID 101296366

IUPAC2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-20-23(25(24(21)26)31(27,28)29)30-22-17-14-12-15-18-22/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29)
InChIKeyJCFXGJQHTIIERR-UHFFFAOYSA-N
MW448.63 g/mol
LogP7.28
Rot. Bonds15

About 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid

2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid (PubChem CID 101296366) has the molecular formula C25H36O5S and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
PubChem CID101296366
Molecular FormulaC25H36O5S
Molecular Weight448.63 g/mol
Exact Mass448.23
IUPAC Name2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O
InChIInChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-20-23(25(24(21)26)31(27,28)29)30-22-17-14-12-15-18-22/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29)
InChIKeyJCFXGJQHTIIERR-UHFFFAOYSA-N
XLogP7.28
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 57.28
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-6-phenoxy-3-tetradecylbenzenesulfonic acid
CID 101296846
calcium;2-hydroxy-6-phenoxy-3-tetradecylbenzenesulfonic acid;2-oxido-6-phenoxy-3-tetradecylbenzenesulfonate
CID 101297202
calcium;2-hydroxy-3-nonyl-6-phenoxybenzenesulfonic acid;3-nonyl-2-oxido-6-phenoxybenzenesulfonate
CID 101294491
potassium 3-decyl-6-phenoxy-2-sulfophenolate
CID 101295174
4-heptyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101291696
4-decyl-3-hydroxy-2-phenoxybenzenesulfonic acid
CID 101294940
3-decyl-2-hydroxy-4-phenoxybenzenesulfonic acid
CID 101294970
2-hydroxy-3-octyl-4-phenoxybenzenesulfonic acid
CID 101293697
4-hydroxy-3-phenoxy-5-tridecylbenzenesulfonic acid
CID 101296400
3-heptyl-4-hydroxy-5-phenoxybenzenesulfonic acid
CID 101291720
2-hydroxy-6-phenoxy-4-undecylbenzenesulfonic acid
CID 101295414
sodium 3-heptyl-5-phenoxy-4-sulfophenolate
CID 101291681

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid?
The IUPAC name of 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid (CID 101296366) is 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid is CCCCCCCCCCCCCc1ccc(Oc2ccccc2)c(S(=O)(=O)O)c1O.
What is the InChIKey of 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid?
The InChIKey is JCFXGJQHTIIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-19-20-23(25(24(21)26)31(27,28)29)30-22-17-14-12-15-18-22/h12,14-15,17-20,26H,2-11,13,16H2,1H3,(H,27,28,29).
What are the key properties of 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid?
2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid has a molecular weight of 448.63 g/mol, XLogP of 7.28, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-phenoxy-3-tridecylbenzenesulfonic acid is sourced from PubChem (CID 101296366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).