4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol

C35H40O8S2 — CID 139963560

IUPAC4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
SMILESCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H40O8S2/c1-41-29-12-20-33(21-13-29)45(39,40)35-24-16-31(17-25-35)43-27-9-7-5-3-2-4-6-8-26-42-30-14-22-34(23-15-30)44(37,38)32-18-10-28(36)11-19-32/h10-25,36H,2-9,26-27H2,1H3
InChIKeyWLUPKORWOKOQMQ-UHFFFAOYSA-N
MW652.83 g/mol
LogP7.64
Rot. Bonds18

About 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol

4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol (PubChem CID 139963560) has the molecular formula C35H40O8S2 and a molecular weight of 652.83 g/mol. Its IUPAC name is 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol.

Molecular Properties

Compound Name4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
PubChem CID139963560
Molecular FormulaC35H40O8S2
Molecular Weight652.83 g/mol
Exact Mass652.22
IUPAC Name4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol
SMILESCOc1ccc(S(=O)(=O)c2ccc(OCCCCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C35H40O8S2/c1-41-29-12-20-33(21-13-29)45(39,40)35-24-16-31(17-25-35)43-27-9-7-5-3-2-4-6-8-26-42-30-14-22-34(23-15-30)44(37,38)32-18-10-28(36)11-19-32/h10-25,36H,2-9,26-27H2,1H3
InChIKeyWLUPKORWOKOQMQ-UHFFFAOYSA-N
XLogP7.64
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 57.64
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-[7-[4-(4-ethoxyphenyl)sulfonylphenoxy]heptoxy]phenyl]sulfonylphenol
CID 139963527
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
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-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
4-octadecoxyphenol
CID 22179059
4-(4-hydroxyphenoxy)phenol;4-(4-hydroxyphenyl)sulfonylphenol
CID 161283209
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol (CID 139963560) is 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol is COc1ccc(S(=O)(=O)c2ccc(OCCCCCCCCCCOc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol?
The InChIKey is WLUPKORWOKOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O8S2/c1-41-29-12-20-33(21-13-29)45(39,40)35-24-16-31(17-25-35)43-27-9-7-5-3-2-4-6-8-26-42-30-14-22-34(23-15-30)44(37,38)32-18-10-28(36)11-19-32/h10-25,36H,2-9,26-27H2,1H3.
What are the key properties of 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol?
4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol has a molecular weight of 652.83 g/mol, XLogP of 7.64, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(4-methoxyphenyl)sulfonylphenoxy]decoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 139963560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).