(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate

C15H13Cl3O3S — CID 10691158

IUPAC(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13Cl3O3S/c1-11-7-9-13(10-8-11)22(19,20)21-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyNSQMTBREUGEALL-UHFFFAOYSA-N
MW379.69 g/mol
LogP4.81
Rot. Bonds4

About (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate

(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate (PubChem CID 10691158) has the molecular formula C15H13Cl3O3S and a molecular weight of 379.69 g/mol. Its IUPAC name is (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate
PubChem CID10691158
Molecular FormulaC15H13Cl3O3S
Molecular Weight379.69 g/mol
Exact Mass377.97
IUPAC Name(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(c2ccccc2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H13Cl3O3S/c1-11-7-9-13(10-8-11)22(19,20)21-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,14H,1H3
InChIKeyNSQMTBREUGEALL-UHFFFAOYSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate (CID 10691158) is (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(c2ccccc2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate?
The InChIKey is NSQMTBREUGEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3O3S/c1-11-7-9-13(10-8-11)22(19,20)21-14(15(16,17)18)12-5-3-2-4-6-12/h2-10,14H,1H3.
What are the key properties of (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate?
(2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate has a molecular weight of 379.69 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-phenylethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10691158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).