4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol

C29H28O8S4 — CID 87292826

IUPAC4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)SCSC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28O8S4/c1-20(36-24-7-15-28(16-8-24)40(32,33)26-11-3-22(30)4-12-26)38-19-39-21(2)37-25-9-17-29(18-10-25)41(34,35)27-13-5-23(31)6-14-27/h3-18,20-21,30-31H,19H2,1-2H3
InChIKeyAZFKAWFSJLBVPK-UHFFFAOYSA-N
MW632.80 g/mol
LogP6.34
Rot. Bonds12

About 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol

4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol (PubChem CID 87292826) has the molecular formula C29H28O8S4 and a molecular weight of 632.80 g/mol. Its IUPAC name is 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol
PubChem CID87292826
Molecular FormulaC29H28O8S4
Molecular Weight632.80 g/mol
Exact Mass632.07
IUPAC Name4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)SCSC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H28O8S4/c1-20(36-24-7-15-28(16-8-24)40(32,33)26-11-3-22(30)4-12-26)38-19-39-21(2)37-25-9-17-29(18-10-25)41(34,35)27-13-5-23(31)6-14-27/h3-18,20-21,30-31H,19H2,1-2H3
InChIKeyAZFKAWFSJLBVPK-UHFFFAOYSA-N
XLogP6.34
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol
CID 67017164
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
CID 70636806
CID 70636806
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-(2-hydroxy-1-phenylethoxy)phenyl]sulfonylphenol
CID 15250469
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol
CID 153019359
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol (CID 87292826) is 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol is CC(Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)SCSC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
The InChIKey is AZFKAWFSJLBVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8S4/c1-20(36-24-7-15-28(16-8-24)40(32,33)26-11-3-22(30)4-12-26)38-19-39-21(2)37-25-9-17-29(18-10-25)41(34,35)27-13-5-23(31)6-14-27/h3-18,20-21,30-31H,19H2,1-2H3.
What are the key properties of 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol?
4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol has a molecular weight of 632.80 g/mol, XLogP of 6.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 87292826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).