(2-chlorophenyl)methyl 4-methylbenzenesulfonate

C14H13ClO3S — CID 22244909

IUPAC(2-chlorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO3S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyYSVVBXCXZKBKGE-UHFFFAOYSA-N
MW296.77 g/mol
LogP3.55
Rot. Bonds4

About (2-chlorophenyl)methyl 4-methylbenzenesulfonate

(2-chlorophenyl)methyl 4-methylbenzenesulfonate (PubChem CID 22244909) has the molecular formula C14H13ClO3S and a molecular weight of 296.77 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-methylbenzenesulfonate
PubChem CID22244909
Molecular FormulaC14H13ClO3S
Molecular Weight296.77 g/mol
Exact Mass296.03
IUPAC Name(2-chlorophenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccccc2Cl)cc1
InChIInChI=1S/C14H13ClO3S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3
InChIKeyYSVVBXCXZKBKGE-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)methyl 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-chlorophenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-chlorophenyl)methyl 4-methylbenzenesulfonate (CID 22244909) is (2-chlorophenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-chlorophenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccccc2Cl)cc1.
What is the InChIKey of (2-chlorophenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is YSVVBXCXZKBKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h2-9H,10H2,1H3.
What are the key properties of (2-chlorophenyl)methyl 4-methylbenzenesulfonate?
(2-chlorophenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 296.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22244909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).