3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid

C28H28Br2O8S2 — CID 101432965

IUPAC3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCS(=O)(=O)O)cc3)cc2Br)cc1
InChIInChI=1S/C28H28Br2O8S2/c29-27-20-24(10-4-22-7-13-26(14-8-22)38-16-2-18-40(34,35)36)28(30)19-23(27)9-3-21-5-11-25(12-6-21)37-15-1-17-39(31,32)33/h3-14,19-20H,1-2,15-18H2,(H,31,32,33)(H,34,35,36)/b9-3+,10-4+
InChIKeyRTNWHPHLUUCPKG-LQIBPGRFSA-N
MW716.47 g/mol
LogP6.87
Rot. Bonds14

About 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid

3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid (PubChem CID 101432965) has the molecular formula C28H28Br2O8S2 and a molecular weight of 716.47 g/mol. Its IUPAC name is 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid
PubChem CID101432965
Molecular FormulaC28H28Br2O8S2
Molecular Weight716.47 g/mol
Exact Mass713.96
IUPAC Name3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCS(=O)(=O)O)cc3)cc2Br)cc1
InChIInChI=1S/C28H28Br2O8S2/c29-27-20-24(10-4-22-7-13-26(14-8-22)38-16-2-18-40(34,35)36)28(30)19-23(27)9-3-21-5-11-25(12-6-21)37-15-1-17-39(31,32)33/h3-14,19-20H,1-2,15-18H2,(H,31,32,33)(H,34,35,36)/b9-3+,10-4+
InChIKeyRTNWHPHLUUCPKG-LQIBPGRFSA-N
XLogP6.87
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.47
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2,5-bis[(E)-2-(4-butoxyphenyl)ethenyl]benzene
CID 86600085
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
3-[4-[4-(6-hydroxyhexoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 58983737
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
10-phenoxydecane-1-sulfonic acid
CID 58984193
sodium;hydride;4-(4-methoxyphenoxy)butane-1-sulfonic acid
CID 173443474
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
1-[(E)-2-[4-(3-benzylsulfonylpropoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
CID 142713660
3-[4-[(E)-2-[4-(3-hydroperoxysulfanylpropoxy)phenyl]-1,2-diphenylethenyl]phenoxy]propane-1-sulfonic acid
CID 88944607
but-1-ene;5-(4-methylphenoxy)pentane-1-sulfonic acid
CID 142364186

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid (CID 101432965) is 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid is O=S(=O)(O)CCCOc1ccc(/C=C/c2cc(Br)c(/C=C/c3ccc(OCCCS(=O)(=O)O)cc3)cc2Br)cc1.
What is the InChIKey of 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is RTNWHPHLUUCPKG-LQIBPGRFSA-N. The full InChI is InChI=1S/C28H28Br2O8S2/c29-27-20-24(10-4-22-7-13-26(14-8-22)38-16-2-18-40(34,35)36)28(30)19-23(27)9-3-21-5-11-25(12-6-21)37-15-1-17-39(31,32)33/h3-14,19-20H,1-2,15-18H2,(H,31,32,33)(H,34,35,36)/b9-3+,10-4+.
What are the key properties of 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid?
3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 716.47 g/mol, XLogP of 6.87, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[2,5-dibromo-4-[(E)-2-[4-(3-sulfopropoxy)phenyl]ethenyl]phenyl]ethenyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 101432965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).