2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid

C22H30O7S2 — CID 20849309

IUPAC2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-13-18-19(15-12-17-21(18)30(23,24)25)29-20-14-10-11-16-22(20)31(26,27)28/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyWJNPDWHTWLBWJT-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.66
Rot. Bonds13

About 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid

2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid (PubChem CID 20849309) has the molecular formula C22H30O7S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
PubChem CID20849309
Molecular FormulaC22H30O7S2
Molecular Weight470.61 g/mol
Exact Mass470.14
IUPAC Name2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid
SMILESCCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-13-18-19(15-12-17-21(18)30(23,24)25)29-20-14-10-11-16-22(20)31(26,27)28/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyWJNPDWHTWLBWJT-UHFFFAOYSA-N
XLogP5.66
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.66
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

3-(4-hydroxyphenoxy)-2-octylbenzenesulfonic acid
CID 101293797
2-(3-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295102
sodium 4-(3-sulfo-2-tetradecylphenoxy)phenolate
CID 101296927
potassium 4-(2-heptyl-3-sulfophenoxy)phenolate
CID 101291961
azane;3-dodecyl-2-(2-sulfophenoxy)benzenesulfonic acid
CID 138397206
calcium;2-(3-hydroxy-2-tridecylphenoxy)benzenesulfonic acid;2-(3-oxido-2-tridecylphenoxy)benzenesulfonate
CID 101296813
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
sodium 3-(2-octyl-3-sulfophenoxy)phenolate
CID 101293794
2-(4-decyl-2-hydroxyphenoxy)benzenesulfonic acid
CID 101295108
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
2-(2-dodecylphenoxy)benzene-1,3-disulfonic acid
CID 101303574

Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid (CID 20849309) is 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid is CCCCCCCCCCc1c(Oc2ccccc2S(=O)(=O)O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid?
The InChIKey is WJNPDWHTWLBWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7S2/c1-2-3-4-5-6-7-8-9-13-18-19(15-12-17-21(18)30(23,24)25)29-20-14-10-11-16-22(20)31(26,27)28/h10-12,14-17H,2-9,13H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid?
2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid has a molecular weight of 470.61 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-(2-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 20849309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).