(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate

C32H33NO3S — CID 57425905

IUPAC(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2C)cc1
InChIInChI=1S/C32H33NO3S/c1-25-18-20-30(21-19-25)37(34,35)36-31-22-23-33(24-26(31)2)32(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,31H,22-24H2,1-2H3
InChIKeyOFWQQBHPSSLFIR-UHFFFAOYSA-N
MW511.69 g/mol
LogP6.40
Rot. Bonds7

About (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate

(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate (PubChem CID 57425905) has the molecular formula C32H33NO3S and a molecular weight of 511.69 g/mol. Its IUPAC name is (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate
PubChem CID57425905
Molecular FormulaC32H33NO3S
Molecular Weight511.69 g/mol
Exact Mass511.22
IUPAC Name(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2C)cc1
InChIInChI=1S/C32H33NO3S/c1-25-18-20-30(21-19-25)37(34,35)36-31-22-23-33(24-26(31)2)32(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,31H,22-24H2,1-2H3
InChIKeyOFWQQBHPSSLFIR-UHFFFAOYSA-N
XLogP6.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.69
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate (CID 57425905) is (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2C)cc1.
What is the InChIKey of (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is OFWQQBHPSSLFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3S/c1-25-18-20-30(21-19-25)37(34,35)36-31-22-23-33(24-26(31)2)32(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-21,26,31H,22-24H2,1-2H3.
What are the key properties of (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate?
(3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 511.69 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-tritylpiperidin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57425905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).