2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol

C28H26O8S3 — CID 67163889

IUPAC2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(OCCSCCOc2ccc(S(=O)(=O)c3ccccc3O)cc2)cc1)c1ccccc1O
InChIInChI=1S/C28H26O8S3/c29-25-5-1-3-7-27(25)38(31,32)23-13-9-21(10-14-23)35-17-19-37-20-18-36-22-11-15-24(16-12-22)39(33,34)28-8-4-2-6-26(28)30/h1-16,29-30H,17-20H2
InChIKeyDUYXMZMYRAMREJ-UHFFFAOYSA-N
MW586.71 g/mol
LogP4.95
Rot. Bonds12

About 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol

2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol (PubChem CID 67163889) has the molecular formula C28H26O8S3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol
PubChem CID67163889
Molecular FormulaC28H26O8S3
Molecular Weight586.71 g/mol
Exact Mass586.08
IUPAC Name2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(OCCSCCOc2ccc(S(=O)(=O)c3ccccc3O)cc2)cc1)c1ccccc1O
InChIInChI=1S/C28H26O8S3/c29-25-5-1-3-7-27(25)38(31,32)23-13-9-21(10-14-23)35-17-19-37-20-18-36-22-11-15-24(16-12-22)39(33,34)28-8-4-2-6-26(28)30/h1-16,29-30H,17-20H2
InChIKeyDUYXMZMYRAMREJ-UHFFFAOYSA-N
XLogP4.95
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
2-(4-methylphenyl)sulfonylphenol
CID 10879464
1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene
CID 139826939
2-[4-[4-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenoxy]phenyl]sulfonylphenol
CID 67162495
2-[4-[2-(methylamino)ethoxy]phenyl]sulfonylbenzamide
CID 176879096
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
formaldehyde;2-(2-hydroxyphenyl)sulfonylphenol
CID 6452549
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
CID 119349966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The IUPAC name of 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol (CID 67163889) is 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The canonical SMILES for 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol is O=S(=O)(c1ccc(OCCSCCOc2ccc(S(=O)(=O)c3ccccc3O)cc2)cc1)c1ccccc1O.
What is the InChIKey of 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The InChIKey is DUYXMZMYRAMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O8S3/c29-25-5-1-3-7-27(25)38(31,32)23-13-9-21(10-14-23)35-17-19-37-20-18-36-22-11-15-24(16-12-22)39(33,34)28-8-4-2-6-26(28)30/h1-16,29-30H,17-20H2.
What are the key properties of 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol has a molecular weight of 586.71 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 67163889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).