1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene

C46H38O8S2 — CID 139826967

IUPAC1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2cccc(COc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C46H38O8S2/c47-55(48,43-22-14-39(15-23-43)51-31-35-8-3-1-4-9-35)45-26-18-41(19-27-45)53-33-37-12-7-13-38(30-37)34-54-42-20-28-46(29-21-42)56(49,50)44-24-16-40(17-25-44)52-32-36-10-5-2-6-11-36/h1-30H,31-34H2
InChIKeyAHWRBFYBRMGISD-UHFFFAOYSA-N
MW782.94 g/mol
LogP9.67
Rot. Bonds16

About 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene

1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene (PubChem CID 139826967) has the molecular formula C46H38O8S2 and a molecular weight of 782.94 g/mol. Its IUPAC name is 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene.

Molecular Properties

Compound Name1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
PubChem CID139826967
Molecular FormulaC46H38O8S2
Molecular Weight782.94 g/mol
Exact Mass782.20
IUPAC Name1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
SMILESO=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2cccc(COc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)c2)cc1
InChIInChI=1S/C46H38O8S2/c47-55(48,43-22-14-39(15-23-43)51-31-35-8-3-1-4-9-35)45-26-18-41(19-27-45)53-33-37-12-7-13-38(30-37)34-54-42-20-28-46(29-21-42)56(49,50)44-24-16-40(17-25-44)52-32-36-10-5-2-6-11-36/h1-30H,31-34H2
InChIKeyAHWRBFYBRMGISD-UHFFFAOYSA-N
XLogP9.67
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.94
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
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
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
[4-(4-phenylmethoxyphenyl)sulfonylphenyl] 3-(methylcarbamoyl)benzoate
CID 11123962
phenoxymethylbenzene;sulfuric acid
CID 68982967
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
(4-phenylmethoxyphenyl) 4-chlorobenzenesulfonate
CID 2799692

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene?
The IUPAC name of 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene (CID 139826967) is 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene.
What is the SMILES notation for 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene?
The canonical SMILES for 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene is O=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2cccc(COc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)c2)cc1.
What is the InChIKey of 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene?
The InChIKey is AHWRBFYBRMGISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O8S2/c47-55(48,43-22-14-39(15-23-43)51-31-35-8-3-1-4-9-35)45-26-18-41(19-27-45)53-33-37-12-7-13-38(30-37)34-54-42-20-28-46(29-21-42)56(49,50)44-24-16-40(17-25-44)52-32-36-10-5-2-6-11-36/h1-30H,31-34H2.
What are the key properties of 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene?
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene has a molecular weight of 782.94 g/mol, XLogP of 9.67, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene is sourced from PubChem (CID 139826967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).