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

C48H42O8S2 — CID 139826992

IUPAC1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3COc3ccc(S(=O)(=O)c4ccc(OC(C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O8S2/c1-35(37-11-5-3-6-12-37)55-43-21-29-47(30-22-43)57(49,50)45-25-17-41(18-26-45)53-33-39-15-9-10-16-40(39)34-54-42-19-27-46(28-20-42)58(51,52)48-31-23-44(24-32-48)56-36(2)38-13-7-4-8-14-38/h3-32,35-36H,33-34H2,1-2H3
InChIKeyJVDPBYCEDIASAY-UHFFFAOYSA-N
MW810.99 g/mol
LogP10.79
Rot. Bonds16

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

1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene (PubChem CID 139826992) has the molecular formula C48H42O8S2 and a molecular weight of 810.99 g/mol. Its IUPAC name is 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene.

Molecular Properties

Compound Name1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
PubChem CID139826992
Molecular FormulaC48H42O8S2
Molecular Weight810.99 g/mol
Exact Mass810.23
IUPAC Name1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
SMILESCC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3COc3ccc(S(=O)(=O)c4ccc(OC(C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C48H42O8S2/c1-35(37-11-5-3-6-12-37)55-43-21-29-47(30-22-43)57(49,50)45-25-17-41(18-26-45)53-33-39-15-9-10-16-40(39)34-54-42-19-27-46(28-20-42)58(51,52)48-31-23-44(24-32-48)56-36(2)38-13-7-4-8-14-38/h3-32,35-36H,33-34H2,1-2H3
InChIKeyJVDPBYCEDIASAY-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[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
CID 139826943
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
2-[(4-methylsulfonylphenoxy)methyl]aniline
CID 43806870
4-[4-(2-hydroxy-1-phenylethoxy)phenyl]sulfonylphenol
CID 15250469
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
2-[2-[[4-(1-hydroxyethyl)phenoxy]methyl]phenyl]acetic acid
CID 115462467
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The IUPAC name of 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene (CID 139826992) is 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene.
What is the SMILES notation for 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The canonical SMILES for 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene is CC(Oc1ccc(S(=O)(=O)c2ccc(OCc3ccccc3COc3ccc(S(=O)(=O)c4ccc(OC(C)c5ccccc5)cc4)cc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
The InChIKey is JVDPBYCEDIASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O8S2/c1-35(37-11-5-3-6-12-37)55-43-21-29-47(30-22-43)57(49,50)45-25-17-41(18-26-45)53-33-39-15-9-10-16-40(39)34-54-42-19-27-46(28-20-42)58(51,52)48-31-23-44(24-32-48)56-36(2)38-13-7-4-8-14-38/h3-32,35-36H,33-34H2,1-2H3.
What are the key properties of 1,2-bis[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene?
1,2-bis[[4-[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[[4-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene is sourced from PubChem (CID 139826992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).