4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol

C28H24O8S2 — CID 57322734

IUPAC4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)c1ccccc1Oc1cccc(S(=O)(=O)c2ccccc2)c1OC1CCCO1
InChIInChI=1S/C28H24O8S2/c29-20-15-17-22(18-16-20)37(30,31)25-12-5-4-10-23(25)35-24-11-6-13-26(28(24)36-27-14-7-19-34-27)38(32,33)21-8-2-1-3-9-21/h1-6,8-13,15-18,27,29H,7,14,19H2
InChIKeyDKHPVGMCOYHACO-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.37
Rot. Bonds8

About 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol

4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol (PubChem CID 57322734) has the molecular formula C28H24O8S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol
PubChem CID57322734
Molecular FormulaC28H24O8S2
Molecular Weight552.63 g/mol
Exact Mass552.09
IUPAC Name4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol
SMILESO=S(=O)(c1ccc(O)cc1)c1ccccc1Oc1cccc(S(=O)(=O)c2ccccc2)c1OC1CCCO1
InChIInChI=1S/C28H24O8S2/c29-20-15-17-22(18-16-20)37(30,31)25-12-5-4-10-23(25)35-24-11-6-13-26(28(24)36-27-14-7-19-34-27)38(32,33)21-8-2-1-3-9-21/h1-6,8-13,15-18,27,29H,7,14,19H2
InChIKeyDKHPVGMCOYHACO-UHFFFAOYSA-N
XLogP5.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol (CID 57322734) is 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol is O=S(=O)(c1ccc(O)cc1)c1ccccc1Oc1cccc(S(=O)(=O)c2ccccc2)c1OC1CCCO1.
What is the InChIKey of 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol?
The InChIKey is DKHPVGMCOYHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O8S2/c29-20-15-17-22(18-16-20)37(30,31)25-12-5-4-10-23(25)35-24-11-6-13-26(28(24)36-27-14-7-19-34-27)38(32,33)21-8-2-1-3-9-21/h1-6,8-13,15-18,27,29H,7,14,19H2.
What are the key properties of 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol?
4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol has a molecular weight of 552.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(benzenesulfonyl)-2-(oxolan-2-yloxy)phenoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 57322734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).