4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol

C32H34O9S2 — CID 167250725

IUPAC4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol
SMILESCC(C)(O)c1ccc(S(=O)(=O)c2ccc(OCOCOC(C)(C)c3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H34O9S2/c1-31(2,34)23-5-13-27(14-6-23)43(37,38)30-19-11-26(12-20-30)40-21-39-22-41-32(3,4)24-7-15-28(16-8-24)42(35,36)29-17-9-25(33)10-18-29/h5-20,33-34H,21-22H2,1-4H3
InChIKeyIUAQPJBMWIVGAC-UHFFFAOYSA-N
MW626.75 g/mol
LogP5.55
Rot. Bonds12

About 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol

4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol (PubChem CID 167250725) has the molecular formula C32H34O9S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol
PubChem CID167250725
Molecular FormulaC32H34O9S2
Molecular Weight626.75 g/mol
Exact Mass626.16
IUPAC Name4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol
SMILESCC(C)(O)c1ccc(S(=O)(=O)c2ccc(OCOCOC(C)(C)c3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H34O9S2/c1-31(2,34)23-5-13-27(14-6-23)43(37,38)30-19-11-26(12-20-30)40-21-39-22-41-32(3,4)24-7-15-28(16-8-24)42(35,36)29-17-9-25(33)10-18-29/h5-20,33-34H,21-22H2,1-4H3
InChIKeyIUAQPJBMWIVGAC-UHFFFAOYSA-N
XLogP5.55
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]sulfonylphenol
CID 143729233
4-[2-[4-[4-(4-hydroxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 134487494
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
CID 70636806
CID 70636806
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol (CID 167250725) is 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol is CC(C)(O)c1ccc(S(=O)(=O)c2ccc(OCOCOC(C)(C)c3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol?
The InChIKey is IUAQPJBMWIVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O9S2/c1-31(2,34)23-5-13-27(14-6-23)43(37,38)30-19-11-26(12-20-30)40-21-39-22-41-32(3,4)24-7-15-28(16-8-24)42(35,36)29-17-9-25(33)10-18-29/h5-20,33-34H,21-22H2,1-4H3.
What are the key properties of 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol?
4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol has a molecular weight of 626.75 g/mol, XLogP of 5.55, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-[4-(2-hydroxypropan-2-yl)phenyl]sulfonylphenoxy]methoxymethoxy]propan-2-yl]phenyl]sulfonylphenol is sourced from PubChem (CID 167250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).