1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene

C44H42O10S2 — CID 139826974

IUPAC1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=S(=O)(c1ccc(OCCOCCOCCOc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C44H42O10S2/c45-55(46,43-23-15-39(16-24-43)53-33-35-7-3-1-4-8-35)41-19-11-37(12-20-41)51-31-29-49-27-28-50-30-32-52-38-13-21-42(22-14-38)56(47,48)44-25-17-40(18-26-44)54-34-36-9-5-2-6-10-36/h1-26H,27-34H2
InChIKeyMNXLDXTWEJMCKB-UHFFFAOYSA-N
MW794.94 g/mol
LogP8.00
Rot. Bonds21

About 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene

1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene (PubChem CID 139826974) has the molecular formula C44H42O10S2 and a molecular weight of 794.94 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
PubChem CID139826974
Molecular FormulaC44H42O10S2
Molecular Weight794.94 g/mol
Exact Mass794.22
IUPAC Name1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=S(=O)(c1ccc(OCCOCCOCCOc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C44H42O10S2/c45-55(46,43-23-15-39(16-24-43)53-33-35-7-3-1-4-8-35)41-19-11-37(12-20-41)51-31-29-49-27-28-50-30-32-52-38-13-21-42(22-14-38)56(47,48)44-25-17-40(18-26-44)54-34-36-9-5-2-6-10-36/h1-26H,27-34H2
InChIKeyMNXLDXTWEJMCKB-UHFFFAOYSA-N
XLogP8.00
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.94
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[2-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 118524153
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
phenoxymethylbenzene;sulfuric acid
CID 68982967

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene (CID 139826974) is 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene is O=S(=O)(c1ccc(OCCOCCOCCOc2ccc(S(=O)(=O)c3ccc(OCc4ccccc4)cc3)cc2)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is MNXLDXTWEJMCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42O10S2/c45-55(46,43-23-15-39(16-24-43)53-33-35-7-3-1-4-8-35)41-19-11-37(12-20-41)51-31-29-49-27-28-50-30-32-52-38-13-21-42(22-14-38)56(47,48)44-25-17-40(18-26-44)54-34-36-9-5-2-6-10-36/h1-26H,27-34H2.
What are the key properties of 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene?
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 794.94 g/mol, XLogP of 8.00, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 139826974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).