2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate

C33H35NO3S — CID 11731089

IUPAC2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H35NO3S/c1-27-17-19-32(20-18-27)38(35,36)37-26-23-28-21-24-34(25-22-28)33(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,28H,21-26H2,1H3
InChIKeyPKXYJNVYDCVMBG-UHFFFAOYSA-N
MW525.71 g/mol
LogP6.79
Rot. Bonds9

About 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate

2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate (PubChem CID 11731089) has the molecular formula C33H35NO3S and a molecular weight of 525.71 g/mol. Its IUPAC name is 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate
PubChem CID11731089
Molecular FormulaC33H35NO3S
Molecular Weight525.71 g/mol
Exact Mass525.23
IUPAC Name2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C33H35NO3S/c1-27-17-19-32(20-18-27)38(35,36)37-26-23-28-21-24-34(25-22-28)33(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,28H,21-26H2,1H3
InChIKeyPKXYJNVYDCVMBG-UHFFFAOYSA-N
XLogP6.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 56.79
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 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate (CID 11731089) is 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate?
The InChIKey is PKXYJNVYDCVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO3S/c1-27-17-19-32(20-18-27)38(35,36)37-26-23-28-21-24-34(25-22-28)33(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,28H,21-26H2,1H3.
What are the key properties of 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate?
2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate has a molecular weight of 525.71 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tritylpiperidin-4-yl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11731089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).