1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene

C46H38O8S2 — CID 139826912

IUPAC1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccc(OCc2ccc(COc3ccc(S(=O)(=O)c4ccccc4OCc4ccccc4)cc3)cc2)cc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C46H38O8S2/c47-55(48,45-17-9-7-15-43(45)53-33-35-11-3-1-4-12-35)41-27-23-39(24-28-41)51-31-37-19-21-38(22-20-37)32-52-40-25-29-42(30-26-40)56(49,50)46-18-10-8-16-44(46)54-34-36-13-5-2-6-14-36/h1-30H,31-34H2
InChIKeyMRFAVRMYJDVHBC-UHFFFAOYSA-N
MW782.94 g/mol
LogP9.67
Rot. Bonds16

About 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene

1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene (PubChem CID 139826912) has the molecular formula C46H38O8S2 and a molecular weight of 782.94 g/mol. Its IUPAC name is 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
PubChem CID139826912
Molecular FormulaC46H38O8S2
Molecular Weight782.94 g/mol
Exact Mass782.20
IUPAC Name1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
SMILESO=S(=O)(c1ccc(OCc2ccc(COc3ccc(S(=O)(=O)c4ccccc4OCc4ccccc4)cc3)cc2)cc1)c1ccccc1OCc1ccccc1
InChIInChI=1S/C46H38O8S2/c47-55(48,45-17-9-7-15-43(45)53-33-35-11-3-1-4-12-35)41-27-23-39(24-28-41)51-31-37-19-21-38(22-20-37)32-52-40-25-29-42(30-26-40)56(49,50)46-18-10-8-16-44(46)54-34-36-13-5-2-6-14-36/h1-30H,31-34H2
InChIKeyMRFAVRMYJDVHBC-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

2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
2-[4-[4-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenoxy]phenyl]sulfonylphenol
CID 67162495
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
1-(benzenesulfonyl)-4-[(4-tert-butylphenoxy)methyl]benzene
CID 2948852
1-(4-phenylmethoxyphenyl)sulfonyl-4-[2-[2-[2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 139826974
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
2-methoxy-1-(4-methylphenyl)sulfonyl-3-phenylmethoxybenzene
CID 141431918
4-[2-[[2-[[2-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 67163625
3,3-dimethyl-1-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]butan-2-one
CID 22360149
1,2-bis[[2-[4-(1-phenylethoxy)phenyl]sulfonylphenoxy]methyl]benzene
CID 139826943

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene?
The IUPAC name of 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene (CID 139826912) is 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene.
What is the SMILES notation for 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene?
The canonical SMILES for 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene is O=S(=O)(c1ccc(OCc2ccc(COc3ccc(S(=O)(=O)c4ccccc4OCc4ccccc4)cc3)cc2)cc1)c1ccccc1OCc1ccccc1.
What is the InChIKey of 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene?
The InChIKey is MRFAVRMYJDVHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O8S2/c47-55(48,45-17-9-7-15-43(45)53-33-35-11-3-1-4-12-35)41-27-23-39(24-28-41)51-31-37-19-21-38(22-20-37)32-52-40-25-29-42(30-26-40)56(49,50)46-18-10-8-16-44(46)54-34-36-13-5-2-6-14-36/h1-30H,31-34H2.
What are the key properties of 1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene?
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene 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-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene is sourced from PubChem (CID 139826912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).