4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol

C40H34O6S — CID 153019359

IUPAC4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol
SMILESCC(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34O6S/c1-27(41)29-3-5-31(6-4-29)33-11-19-37(20-12-33)46-38-21-25-40(26-22-38)47(43,44)39-23-13-30(14-24-39)28(2)45-36-17-9-34(10-18-36)32-7-15-35(42)16-8-32/h3-28,41-42H,1-2H3
InChIKeyVBPVWDBRRLNDEX-UHFFFAOYSA-N
MW642.77 g/mol
LogP9.54
Rot. Bonds10

About 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol

4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol (PubChem CID 153019359) has the molecular formula C40H34O6S and a molecular weight of 642.77 g/mol. Its IUPAC name is 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol
PubChem CID153019359
Molecular FormulaC40H34O6S
Molecular Weight642.77 g/mol
Exact Mass642.21
IUPAC Name4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol
SMILESCC(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34O6S/c1-27(41)29-3-5-31(6-4-29)33-11-19-37(20-12-33)46-38-21-25-40(26-22-38)47(43,44)39-23-13-30(14-24-39)28(2)45-36-17-9-34(10-18-36)32-7-15-35(42)16-8-32/h3-28,41-42H,1-2H3
InChIKeyVBPVWDBRRLNDEX-UHFFFAOYSA-N
XLogP9.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol
CID 67017164
1-(4-propan-2-yloxyphenyl)-4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzene
CID 148598428
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
4-[4-[4-[4-(4-phenylphenoxy)phenyl]sulfonylphenoxy]phenyl]phenol
CID 155639778
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
4-hydroxybenzaldehyde;(1S)-1-phenylethanol;4-[(1R)-1-phenylethoxy]benzaldehyde
CID 165110460
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
4-[4-[1-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethylsulfanylmethylsulfanyl]ethoxy]phenyl]sulfonylphenol
CID 87292826
(4-methoxyphenyl)-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]methanone;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene;4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]phenol
CID 157225733
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
CID 139826992
4-[4-(4-butan-2-ylphenoxy)phenyl]phenol
CID 131968930

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol?
The IUPAC name of 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol (CID 153019359) is 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol.
What is the SMILES notation for 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol?
The canonical SMILES for 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol is CC(O)c1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)Oc5ccc(-c6ccc(O)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol?
The InChIKey is VBPVWDBRRLNDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O6S/c1-27(41)29-3-5-31(6-4-29)33-11-19-37(20-12-33)46-38-21-25-40(26-22-38)47(43,44)39-23-13-30(14-24-39)28(2)45-36-17-9-34(10-18-36)32-7-15-35(42)16-8-32/h3-28,41-42H,1-2H3.
What are the key properties of 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol?
4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol has a molecular weight of 642.77 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-[4-[4-[4-(1-hydroxyethyl)phenyl]phenoxy]phenyl]sulfonylphenyl]ethoxy]phenyl]phenol is sourced from PubChem (CID 153019359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).