(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate

C26H22O5S — CID 18683136

IUPAC(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
SMILESCOc1ccc(Oc2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O5S/c1-19-3-5-25(6-4-19)31-32(27)26-17-15-24(16-18-26)30-23-13-11-22(12-14-23)29-21-9-7-20(28-2)8-10-21/h3-18H,1-2H3
InChIKeyLWDHXGMSZYJKSI-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.69
Rot. Bonds8

About (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate

(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate (PubChem CID 18683136) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
PubChem CID18683136
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate
SMILESCOc1ccc(Oc2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O5S/c1-19-3-5-25(6-4-19)31-32(27)26-17-15-24(16-18-26)30-23-13-11-22(12-14-23)29-21-9-7-20(28-2)8-10-21/h3-18H,1-2H3
InChIKeyLWDHXGMSZYJKSI-UHFFFAOYSA-N
XLogP6.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl) 4-methoxybenzenesulfinate
CID 20694096
phenyl 4-methoxybenzenesulfinate
CID 20694097
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459
methane;1-methyl-3-(4-methylphenoxy)benzene;(3-methylphenyl) 3-methylbenzenesulfinate;(4-methylphenyl) 4-methylbenzenesulfinate;1,3-xylene
CID 161015999
formaldehyde;1-[4-(4-methoxyphenyl)phenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 144891551
1-(113C)methoxy-4-methylbenzene
CID 166176950
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
[3-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]methanone;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] 4-methoxybenzenesulfinate
CID 159062643
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-methyl-4-(4-methylphenoxy)benzene;dihydrofluoride
CID 174481204
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate?
The IUPAC name of (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate (CID 18683136) is (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate.
What is the SMILES notation for (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate?
The canonical SMILES for (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate is COc1ccc(Oc2ccc(Oc3ccc(S(=O)Oc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate?
The InChIKey is LWDHXGMSZYJKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S/c1-19-3-5-25(6-4-19)31-32(27)26-17-15-24(16-18-26)30-23-13-11-22(12-14-23)29-21-9-7-20(28-2)8-10-21/h3-18H,1-2H3.
What are the key properties of (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate?
(4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate has a molecular weight of 446.52 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-(4-methoxyphenoxy)phenoxy]benzenesulfinate is sourced from PubChem (CID 18683136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).