2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid

C20H24O6S2 — CID 175540048

IUPAC2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
SMILESCCCCCCOS(=O)(=O)C(=C(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C20H24O6S2/c1-2-3-4-11-16-26-28(24,25)20(18-14-9-6-10-15-18)19(27(21,22)23)17-12-7-5-8-13-17/h5-10,12-15H,2-4,11,16H2,1H3,(H,21,22,23)
InChIKeyASKAPHOOTDCAMS-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.33
Rot. Bonds10

About 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid

2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid (PubChem CID 175540048) has the molecular formula C20H24O6S2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid.

Molecular Properties

Compound Name2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
PubChem CID175540048
Molecular FormulaC20H24O6S2
Molecular Weight424.54 g/mol
Exact Mass424.10
IUPAC Name2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid
SMILESCCCCCCOS(=O)(=O)C(=C(c1ccccc1)S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C20H24O6S2/c1-2-3-4-11-16-26-28(24,25)20(18-14-9-6-10-15-18)19(27(21,22)23)17-12-7-5-8-13-17/h5-10,12-15H,2-4,11,16H2,1H3,(H,21,22,23)
InChIKeyASKAPHOOTDCAMS-UHFFFAOYSA-N
XLogP4.33
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl 1,2-diphenyltetradec-1-ene-1-sulfonate
CID 175385369
1,1'-biphenyl;dodecyl hydrogen sulfate
CID 158991543
trisodium;dodecyl sulfate;benzoate
CID 172740114
CID 161209831
CID 161209831
CID 159146829
CID 159146829
CID 157196428
CID 157196428
CID 172858891
CID 172858891
hexadecyl benzenesulfonate
CID 5238354
azane;tetradecyl benzenesulfonate
CID 87099151
lithium;dodecyl benzenesulfonate;hydride
CID 173012007
CID 162312905
CID 162312905
alumane;dodecyl benzenesulfonate
CID 173065737

Frequently Asked Questions

What is the IUPAC name of 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid?
The IUPAC name of 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid (CID 175540048) is 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid.
What is the SMILES notation for 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid?
The canonical SMILES for 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid is CCCCCCOS(=O)(=O)C(=C(c1ccccc1)S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid?
The InChIKey is ASKAPHOOTDCAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S2/c1-2-3-4-11-16-26-28(24,25)20(18-14-9-6-10-15-18)19(27(21,22)23)17-12-7-5-8-13-17/h5-10,12-15H,2-4,11,16H2,1H3,(H,21,22,23).
What are the key properties of 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid?
2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid has a molecular weight of 424.54 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxysulfonyl-1,2-diphenylethenesulfonic acid is sourced from PubChem (CID 175540048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).