[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate

C38H30O8S3 — CID 18683133

IUPAC[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H30O8S3/c1-27-3-19-35(20-4-27)48(40,41)36-21-5-28(6-22-36)29-7-23-37(24-8-29)49(42,43)38-25-15-32(16-26-38)45-31-9-11-33(12-10-31)46-47(39)34-17-13-30(44-2)14-18-34/h3-26H,1-2H3
InChIKeyOSZNODDIUICXBK-UHFFFAOYSA-N
MW710.85 g/mol
LogP8.23
Rot. Bonds11

About [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate

[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate (PubChem CID 18683133) has the molecular formula C38H30O8S3 and a molecular weight of 710.85 g/mol. Its IUPAC name is [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate.

Molecular Properties

Compound Name[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate
PubChem CID18683133
Molecular FormulaC38H30O8S3
Molecular Weight710.85 g/mol
Exact Mass710.11
IUPAC Name[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate
SMILESCOc1ccc(S(=O)Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H30O8S3/c1-27-3-19-35(20-4-27)48(40,41)36-21-5-28(6-22-36)29-7-23-37(24-8-29)49(42,43)38-25-15-32(16-26-38)45-31-9-11-33(12-10-31)46-47(39)34-17-13-30(44-2)14-18-34/h3-26H,1-2H3
InChIKeyOSZNODDIUICXBK-UHFFFAOYSA-N
XLogP8.23
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate?
The IUPAC name of [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate (CID 18683133) is [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate.
What is the SMILES notation for [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate?
The canonical SMILES for [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate is COc1ccc(S(=O)Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate?
The InChIKey is OSZNODDIUICXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O8S3/c1-27-3-19-35(20-4-27)48(40,41)36-21-5-28(6-22-36)29-7-23-37(24-8-29)49(42,43)38-25-15-32(16-26-38)45-31-9-11-33(12-10-31)46-47(39)34-17-13-30(44-2)14-18-34/h3-26H,1-2H3.
What are the key properties of [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate?
[4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate has a molecular weight of 710.85 g/mol, XLogP of 8.23, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl] 4-methoxybenzenesulfinate is sourced from PubChem (CID 18683133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).