1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene

C48H42O8S2 — CID 139826943

IUPAC1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
SMILESCC(Oc1ccc(S(=O)(=O)c2ccccc2OCc2ccccc2COc2ccccc2S(=O)(=O)c2ccc(OC(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O8S2/c1-35(37-15-5-3-6-16-37)55-41-25-29-43(30-26-41)57(49,50)47-23-13-11-21-45(47)53-33-39-19-9-10-20-40(39)34-54-46-22-12-14-24-48(46)58(51,52)44-31-27-42(28-32-44)56-36(2)38-17-7-4-8-18-38/h3-32,35-36H,33-34H2,1-2H3
InChIKeyHJVUTXMRNMHKMB-UHFFFAOYSA-N
MW810.99 g/mol
LogP10.79
Rot. Bonds16

About 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene

1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene (PubChem CID 139826943) has the molecular formula C48H42O8S2 and a molecular weight of 810.99 g/mol. Its IUPAC name is 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
PubChem CID139826943
Molecular FormulaC48H42O8S2
Molecular Weight810.99 g/mol
Exact Mass810.23
IUPAC Name1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
SMILESCC(Oc1ccc(S(=O)(=O)c2ccccc2OCc2ccccc2COc2ccccc2S(=O)(=O)c2ccc(OC(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O8S2/c1-35(37-15-5-3-6-16-37)55-41-25-29-43(30-26-41)57(49,50)47-23-13-11-21-45(47)53-33-39-19-9-10-20-40(39)34-54-46-22-12-14-24-48(46)58(51,52)44-31-27-42(28-32-44)56-36(2)38-17-7-4-8-18-38/h3-32,35-36H,33-34H2,1-2H3
InChIKeyHJVUTXMRNMHKMB-UHFFFAOYSA-N
XLogP10.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.99
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
CID 139826992
4-[2-[[2-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 67163625
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
2-[4-[4-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenoxy]phenyl]sulfonylphenol
CID 67162495
1-(2,2-dimethylpropoxy)-2-[4-[6-[4-[2-(2,2-dimethylpropoxy)phenyl]sulfonylphenoxy]hexoxy]phenyl]sulfonylbenzene
CID 139826939
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
1-(1-phenylethoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 91223677
2-[2-(1-phenylethoxy)phenyl]ethanol
CID 107713134
4-[2-(2-ethoxy-1-hydroxyethoxy)phenyl]sulfonylphenol
CID 91804797
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
1-butan-2-yl-4-(1-phenylethoxy)benzene
CID 58079027

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The IUPAC name of 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene (CID 139826943) is 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene.
What is the SMILES notation for 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The canonical SMILES for 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene is CC(Oc1ccc(S(=O)(=O)c2ccccc2OCc2ccccc2COc2ccccc2S(=O)(=O)c2ccc(OC(C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The InChIKey is HJVUTXMRNMHKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O8S2/c1-35(37-15-5-3-6-16-37)55-41-25-29-43(30-26-41)57(49,50)47-23-13-11-21-45(47)53-33-39-19-9-10-20-40(39)34-54-46-22-12-14-24-48(46)58(51,52)44-31-27-42(28-32-44)56-36(2)38-17-7-4-8-18-38/h3-32,35-36H,33-34H2,1-2H3.
What are the key properties of 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene has a molecular weight of 810.99 g/mol, XLogP of 10.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene is sourced from PubChem (CID 139826943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).