1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene

C34H30O6S2 — CID 160857986

IUPAC1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
SMILESCOc1ccc(CS(=O)(=O)c2ccc(-c3ccc(-c4ccc(S(=O)(=O)Cc5ccc(OC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30O6S2/c1-39-31-15-3-25(4-16-31)23-41(35,36)33-19-11-29(12-20-33)27-7-9-28(10-8-27)30-13-21-34(22-14-30)42(37,38)24-26-5-17-32(40-2)18-6-26/h3-22H,23-24H2,1-2H3
InChIKeyWELKMDHHHXQRLJ-UHFFFAOYSA-N
MW598.74 g/mol
LogP6.99
Rot. Bonds10

About 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene

1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene (PubChem CID 160857986) has the molecular formula C34H30O6S2 and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
PubChem CID160857986
Molecular FormulaC34H30O6S2
Molecular Weight598.74 g/mol
Exact Mass598.15
IUPAC Name1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene
SMILESCOc1ccc(CS(=O)(=O)c2ccc(-c3ccc(-c4ccc(S(=O)(=O)Cc5ccc(OC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30O6S2/c1-39-31-15-3-25(4-16-31)23-41(35,36)33-19-11-29(12-20-33)27-7-9-28(10-8-27)30-13-21-34(22-14-30)42(37,38)24-26-5-17-32(40-2)18-6-26/h3-22H,23-24H2,1-2H3
InChIKeyWELKMDHHHXQRLJ-UHFFFAOYSA-N
XLogP6.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]methanamine
CID 64697987
dimethoxy-[4-[(4-methoxyphenyl)sulfonylmethyl]phenyl]-methylsilane
CID 90224558
2-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-4-(4-methoxyphenyl)-1,3-thiazole
CID 155943131
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
3-fluoro-5-[(4-methoxyphenyl)sulfonylmethyl]aniline
CID 115980924
2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501086
1-[4-[(4,6-dimethylpyrimidin-2-yl)methylsulfonyl]phenyl]-3-(4-methoxyphenyl)propan-2-one
CID 161249289
(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722246
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
1-butylsulfonyl-4-methoxybenzene
CID 12696371
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene?
The IUPAC name of 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene (CID 160857986) is 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene is COc1ccc(CS(=O)(=O)c2ccc(-c3ccc(-c4ccc(S(=O)(=O)Cc5ccc(OC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene?
The InChIKey is WELKMDHHHXQRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6S2/c1-39-31-15-3-25(4-16-31)23-41(35,36)33-19-11-29(12-20-33)27-7-9-28(10-8-27)30-13-21-34(22-14-30)42(37,38)24-26-5-17-32(40-2)18-6-26/h3-22H,23-24H2,1-2H3.
What are the key properties of 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene?
1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene has a molecular weight of 598.74 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[4-[4-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]phenyl]phenyl]sulfonylmethyl]benzene is sourced from PubChem (CID 160857986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).