[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate

C33H28O6S2 — CID 22572312

IUPAC[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2cccc(C)c2-c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H28O6S2/c1-23-15-19-26(20-16-23)40(34,35)38-31-13-6-4-10-28(31)29-12-8-9-25(3)33(29)30-11-5-7-14-32(30)39-41(36,37)27-21-17-24(2)18-22-27/h4-22H,1-3H3
InChIKeyZUUUMRBZHLSEIH-UHFFFAOYSA-N
MW584.72 g/mol
LogP7.48
Rot. Bonds8

About [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate

[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 22572312) has the molecular formula C33H28O6S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
PubChem CID22572312
Molecular FormulaC33H28O6S2
Molecular Weight584.72 g/mol
Exact Mass584.13
IUPAC Name[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2-c2cccc(C)c2-c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C33H28O6S2/c1-23-15-19-26(20-16-23)40(34,35)38-31-13-6-4-10-28(31)29-12-8-9-25(3)33(29)30-11-5-7-14-32(30)39-41(36,37)27-21-17-24(2)18-22-27/h4-22H,1-3H3
InChIKeyZUUUMRBZHLSEIH-UHFFFAOYSA-N
XLogP7.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) 4-sulfamoylbenzenesulfonate
CID 26526951
[2-[5-(2,6-difluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl] 4-methylbenzenesulfonate
CID 137346309
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
(4-methyl-1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate
CID 58621810
(2-methylphenyl) 4-methylsulfonylbenzenesulfonate
CID 39977497
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552649
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate (CID 22572312) is [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2-c2cccc(C)c2-c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is ZUUUMRBZHLSEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28O6S2/c1-23-15-19-26(20-16-23)40(34,35)38-31-13-6-4-10-28(31)29-12-8-9-25(3)33(29)30-11-5-7-14-32(30)39-41(36,37)27-21-17-24(2)18-22-27/h4-22H,1-3H3.
What are the key properties of [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate?
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 584.72 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22572312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).