(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate

C13H10ClFO3S — CID 32673025

IUPAC(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C13H10ClFO3S/c1-9-5-6-13(12(14)7-9)19(16,17)18-11-4-2-3-10(15)8-11/h2-8H,1H3
InChIKeyWPMWAKPVPRSQCP-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.56
Rot. Bonds3

About (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate

(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate (PubChem CID 32673025) has the molecular formula C13H10ClFO3S and a molecular weight of 300.74 g/mol. Its IUPAC name is (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
PubChem CID32673025
Molecular FormulaC13H10ClFO3S
Molecular Weight300.74 g/mol
Exact Mass300.00
IUPAC Name(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C13H10ClFO3S/c1-9-5-6-13(12(14)7-9)19(16,17)18-11-4-2-3-10(15)8-11/h2-8H,1H3
InChIKeyWPMWAKPVPRSQCP-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl) 2-chloro-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 (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The IUPAC name of (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate (CID 32673025) is (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The canonical SMILES for (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The InChIKey is WPMWAKPVPRSQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3S/c1-9-5-6-13(12(14)7-9)19(16,17)18-11-4-2-3-10(15)8-11/h2-8H,1H3.
What are the key properties of (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
(3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate has a molecular weight of 300.74 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) 2-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 32673025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).