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

C13H9Cl2FO3S — CID 32673378

IUPAC(2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FO3S/c1-8-2-5-13(11(15)6-8)20(17,18)19-12-4-3-9(16)7-10(12)14/h2-7H,1H3
InChIKeyMWHXOIWAQMDJAG-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.21
Rot. Bonds3

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

(2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate (PubChem CID 32673378) has the molecular formula C13H9Cl2FO3S and a molecular weight of 335.18 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
PubChem CID32673378
Molecular FormulaC13H9Cl2FO3S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name(2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2FO3S/c1-8-2-5-13(11(15)6-8)20(17,18)19-12-4-3-9(16)7-10(12)14/h2-7H,1H3
InChIKeyMWHXOIWAQMDJAG-UHFFFAOYSA-N
XLogP4.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The IUPAC name of (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate (CID 32673378) is (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The canonical SMILES for (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(F)cc2Cl)c(Cl)c1.
What is the InChIKey of (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The InChIKey is MWHXOIWAQMDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FO3S/c1-8-2-5-13(11(15)6-8)20(17,18)19-12-4-3-9(16)7-10(12)14/h2-7H,1H3.
What are the key properties of (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate?
(2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate has a molecular weight of 335.18 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl) 2-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 32673378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).