4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol

C33H36O8S2 — CID 139963527

IUPAC4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
SMILESCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H36O8S2/c1-2-39-27-10-18-31(19-11-27)43(37,38)33-22-14-29(15-23-33)41-25-7-5-3-4-6-24-40-28-12-20-32(21-13-28)42(35,36)30-16-8-26(34)9-17-30/h8-23,34H,2-7,24-25H2,1H3
InChIKeyRZEFOEDIOLNJFN-UHFFFAOYSA-N
MW624.78 g/mol
LogP6.86
Rot. Bonds16

About 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol

4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol (PubChem CID 139963527) has the molecular formula C33H36O8S2 and a molecular weight of 624.78 g/mol. Its IUPAC name is 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
PubChem CID139963527
Molecular FormulaC33H36O8S2
Molecular Weight624.78 g/mol
Exact Mass624.19
IUPAC Name4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
SMILESCCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H36O8S2/c1-2-39-27-10-18-31(19-11-27)43(37,38)33-22-14-29(15-23-33)41-25-7-5-3-4-6-24-40-28-12-20-32(21-13-28)42(35,36)30-16-8-26(34)9-17-30/h8-23,34H,2-7,24-25H2,1H3
InChIKeyRZEFOEDIOLNJFN-UHFFFAOYSA-N
XLogP6.86
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
CID 139963560
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
4-[4-(2-hydroxyethoxy)phenyl]sulfonylphenol
CID 71105889
4-[4-[3-[4-(4-propan-2-yloxyphenyl)sulfonylphenoxy]propoxy]phenyl]sulfonylphenol
CID 66718430
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
4-octadecoxyphenol
CID 22179059
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol (CID 139963527) is 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol is CCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol?
The InChIKey is RZEFOEDIOLNJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O8S2/c1-2-39-27-10-18-31(19-11-27)43(37,38)33-22-14-29(15-23-33)41-25-7-5-3-4-6-24-40-28-12-20-32(21-13-28)42(35,36)30-16-8-26(34)9-17-30/h8-23,34H,2-7,24-25H2,1H3.
What are the key properties of 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol?
4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol has a molecular weight of 624.78 g/mol, XLogP of 6.86, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 139963527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).