3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid

C32H32O7S2 — CID 88944607

IUPAC3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCSOO)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H32O7S2/c33-39-40-23-7-21-37-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)38-22-8-24-41(34,35)36/h1-6,9-20,33H,7-8,21-24H2,(H,34,35,36)/b32-31+
InChIKeyCSEOEPIJJHLWEE-QNEJGDQOSA-N
MW592.74 g/mol
LogP7.26
Rot. Bonds15

About 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid

3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 88944607) has the molecular formula C32H32O7S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid
PubChem CID88944607
Molecular FormulaC32H32O7S2
Molecular Weight592.74 g/mol
Exact Mass592.16
IUPAC Name3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCSOO)cc2)c2ccccc2)cc1
InChIInChI=1S/C32H32O7S2/c33-39-40-23-7-21-37-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)38-22-8-24-41(34,35)36/h1-6,9-20,33H,7-8,21-24H2,(H,34,35,36)/b32-31+
InChIKeyCSEOEPIJJHLWEE-QNEJGDQOSA-N
XLogP7.26
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid with MolForge

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Related Compounds

10-phenoxydecane-1-sulfonic acid
CID 58984193
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952
sodium 4-[4-[2-(4-octoxyphenyl)-1,2-diphenylethenyl]phenoxy]butane-1-sulfonate
CID 172972787
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
1-(2-bromoethoxy)-4-[2-[4-(2-bromoethoxy)phenyl]-1,2-diphenylethenyl]benzene
CID 66591459
1-(2-bromoethoxy)-4-(1,2,2-triphenylethenyl)benzene
CID 132516293
4-[2-(benzenesulfonyl)ethoxy]benzoic acid
CID 43532538
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
CID 159603734
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid (CID 88944607) is 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOc1ccc(/C(=C(\c2ccccc2)c2ccc(OCCCSOO)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is CSEOEPIJJHLWEE-QNEJGDQOSA-N. The full InChI is InChI=1S/C32H32O7S2/c33-39-40-23-7-21-37-29-17-13-27(14-18-29)31(25-9-3-1-4-10-25)32(26-11-5-2-6-12-26)28-15-19-30(20-16-28)38-22-8-24-41(34,35)36/h1-6,9-20,33H,7-8,21-24H2,(H,34,35,36)/b32-31+.
What are the key properties of 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid?
3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 592.74 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88944607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).