2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid

C24H34O7S2 — CID 101303574

IUPAC2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1Oc1c(S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-17-21(20)31-24-22(32(25,26)27)18-14-19-23(24)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyXYSRGJSQYAPVGE-UHFFFAOYSA-N
MW498.66 g/mol
LogP6.44
Rot. Bonds15

About 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid

2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid (PubChem CID 101303574) has the molecular formula C24H34O7S2 and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
PubChem CID101303574
Molecular FormulaC24H34O7S2
Molecular Weight498.66 g/mol
Exact Mass498.17
IUPAC Name2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1Oc1c(S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-17-21(20)31-24-22(32(25,26)27)18-14-19-23(24)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyXYSRGJSQYAPVGE-UHFFFAOYSA-N
XLogP6.44
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-dodecylphenoxy)-3-hydroxybenzenesulfonic acid
CID 101296020
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
potassium 2-(2-octyl-6-sulfophenoxy)phenolate
CID 101293897
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
2-hydroxy-4-(2-undecylphenoxy)benzenesulfonic acid
CID 101295576
2-hydroxy-4-(2-tetradecylphenoxy)benzenesulfonic acid
CID 101297014
2-docosylbenzenesulfonic acid
CID 14818387
lithium 2-dodecylbenzenesulfonic acid
CID 22564411
2-(2-dodecylphenoxy)-6-hydroxybenzenesulfonic acid
CID 101296002
5-hydroxy-2-(2-tridecylphenoxy)benzenesulfonic acid
CID 101296486
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid?
The IUPAC name of 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid (CID 101303574) is 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid.
What is the SMILES notation for 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid?
The canonical SMILES for 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid is CCCCCCCCCCCCc1ccccc1Oc1c(S(=O)(=O)O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid?
The InChIKey is XYSRGJSQYAPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-13-17-21(20)31-24-22(32(25,26)27)18-14-19-23(24)33(28,29)30/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid?
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid has a molecular weight of 498.66 g/mol, XLogP of 6.44, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid is sourced from PubChem (CID 101303574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).