(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate

C28H26O3S — CID 22726286

IUPAC(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C)c(-c3ccccc3)c(C)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H26O3S/c1-19-15-17-25(18-16-19)32(29,30)31-28-21(3)26(23-11-7-5-8-12-23)20(2)27(22(28)4)24-13-9-6-10-14-24/h5-18H,1-4H3
InChIKeyUIFZDLKCBJCKLZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.02
Rot. Bonds5

About (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate

(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate (PubChem CID 22726286) has the molecular formula C28H26O3S and a molecular weight of 442.58 g/mol. Its IUPAC name is (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
PubChem CID22726286
Molecular FormulaC28H26O3S
Molecular Weight442.58 g/mol
Exact Mass442.16
IUPAC Name(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C)c(-c3ccccc3)c(C)c(-c3ccccc3)c2C)cc1
InChIInChI=1S/C28H26O3S/c1-19-15-17-25(18-16-19)32(29,30)31-28-21(3)26(23-11-7-5-8-12-23)20(2)27(22(28)4)24-13-9-6-10-14-24/h5-18H,1-4H3
InChIKeyUIFZDLKCBJCKLZ-UHFFFAOYSA-N
XLogP7.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methanesulfonyl-benzyl)-naphthalen-1-ol
CID 15617894
2,5-Dimethylphenyl 4-methylbenzenesulfonate
CID 286891
2-Phenylphenyl 4-methylbenzene-1-sulfonate
CID 262324
2-Naphthyl p-Toluenesulfonate
CID 221859
[4-[4-(4-Methylphenyl)sulfonyloxyphenyl]phenyl] 4-methylbenzenesulfonate
CID 262331
1,1'-Bi-2-naphthyl ditosylate
CID 12121018
Methylenedi-1,2-naphthalenediyl dibenzenesulfonate
CID 1619077
Naphthalen-2-yl benzenesulfonate
CID 347817
Naphthalen-1-yl benzenesulfonate
CID 347818
Biphenyl-4-yl 4-methylbenzenesulfonate
CID 262323
1-Naphthyl tosylate
CID 1796834
(R)-(-)-1,1'-Bi-2-naphthyl dimethanesulfonate
CID 15258354

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate (CID 22726286) is (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C)c(-c3ccccc3)c(C)c(-c3ccccc3)c2C)cc1.
What is the InChIKey of (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate?
The InChIKey is UIFZDLKCBJCKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3S/c1-19-15-17-25(18-16-19)32(29,30)31-28-21(3)26(23-11-7-5-8-12-23)20(2)27(22(28)4)24-13-9-6-10-14-24/h5-18H,1-4H3.
What are the key properties of (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate?
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate has a molecular weight of 442.58 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 22726286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).