(2,3-dioctylphenyl) sulfo sulfate

C22H38O7S2 — CID 123552516

IUPAC(2,3-dioctylphenyl) sulfo sulfate
SMILESCCCCCCCCc1cccc(OS(=O)(=O)OS(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C22H38O7S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(28-31(26,27)29-30(23,24)25)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3,(H,23,24,25)
InChIKeyVKGUKTBKWUATLO-UHFFFAOYSA-N
MW478.67 g/mol
LogP5.94
Rot. Bonds18

About (2,3-dioctylphenyl) sulfo sulfate

(2,3-dioctylphenyl) sulfo sulfate (PubChem CID 123552516) has the molecular formula C22H38O7S2 and a molecular weight of 478.67 g/mol. Its IUPAC name is (2,3-dioctylphenyl) sulfo sulfate.

Molecular Properties

Compound Name(2,3-dioctylphenyl) sulfo sulfate
PubChem CID123552516
Molecular FormulaC22H38O7S2
Molecular Weight478.67 g/mol
Exact Mass478.21
IUPAC Name(2,3-dioctylphenyl) sulfo sulfate
SMILESCCCCCCCCc1cccc(OS(=O)(=O)OS(=O)(=O)O)c1CCCCCCCC
InChIInChI=1S/C22H38O7S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(28-31(26,27)29-30(23,24)25)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3,(H,23,24,25)
InChIKeyVKGUKTBKWUATLO-UHFFFAOYSA-N
XLogP5.94
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
[2,3-di(nonyl)phenoxy] dihydrogen phosphate
CID 88692553
3-(2,3-diheptylphenoxy)butane-2-sulfonic acid
CID 101315619
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107
bis(2,3-dihexylphenyl) carbonate
CID 67179233
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438

Frequently Asked Questions

What is the IUPAC name of (2,3-dioctylphenyl) sulfo sulfate?
The IUPAC name of (2,3-dioctylphenyl) sulfo sulfate (CID 123552516) is (2,3-dioctylphenyl) sulfo sulfate.
What is the SMILES notation for (2,3-dioctylphenyl) sulfo sulfate?
The canonical SMILES for (2,3-dioctylphenyl) sulfo sulfate is CCCCCCCCc1cccc(OS(=O)(=O)OS(=O)(=O)O)c1CCCCCCCC.
What is the InChIKey of (2,3-dioctylphenyl) sulfo sulfate?
The InChIKey is VKGUKTBKWUATLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7S2/c1-3-5-7-9-11-13-16-20-17-15-19-22(28-31(26,27)29-30(23,24)25)21(20)18-14-12-10-8-6-4-2/h15,17,19H,3-14,16,18H2,1-2H3,(H,23,24,25).
What are the key properties of (2,3-dioctylphenyl) sulfo sulfate?
(2,3-dioctylphenyl) sulfo sulfate has a molecular weight of 478.67 g/mol, XLogP of 5.94, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dioctylphenyl) sulfo sulfate is sourced from PubChem (CID 123552516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).