(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate

C13H9ClF2O3S — CID 26948606

IUPAC(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClF2O3S/c1-8-6-9(2-4-11(8)14)19-20(17,18)10-3-5-12(15)13(16)7-10/h2-7H,1H3
InChIKeyHYBZOUMMCJYAHS-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.69
Rot. Bonds3

About (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate

(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate (PubChem CID 26948606) has the molecular formula C13H9ClF2O3S and a molecular weight of 318.73 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate
PubChem CID26948606
Molecular FormulaC13H9ClF2O3S
Molecular Weight318.73 g/mol
Exact Mass317.99
IUPAC Name(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate
SMILESCc1cc(OS(=O)(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIInChI=1S/C13H9ClF2O3S/c1-8-6-9(2-4-11(8)14)19-20(17,18)10-3-5-12(15)13(16)7-10/h2-7H,1H3
InChIKeyHYBZOUMMCJYAHS-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.69
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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Related Compounds

Benzenemethanesulfonic acid, 4-chloro-3,5-dimethylphenyl ester
CID 3047356
2-Chlorophenyl 4-methylbenzenesulfonate
CID 221506
4-Chlorophenyl 4-methylbenzenesulfonate
CID 221507
4-Methylphenyl 4-chlorobenzenesulfonate
CID 504160
Benzenesulfonic acid, dimethyl-, 4-chloro-3,5-dimethylphenyl ester
CID 3047363
Benzenesulfonic acid, chloro-, 4-chloro-3,5-dimethylphenyl ester
CID 3047364
(4-Chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
3-Chlorophenyl 4-methylbenzene-1-sulfonate
CID 4541974
4-Chloro-3-methylphenyl 4-methylbenzene-1-sulfonate
CID 220702
Bis(4-chloro-3-methylphenyl) benzene-1,3-disulfonate
CID 2799565
4-Chloro-3,5-dimethylphenyl 5-fluoro-2-methoxybenzenesulfonate
CID 1818620
4-Chloro-3,5-dimethylphenyl 4-fluorobenzenesulfonate
CID 1818621

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate?
The IUPAC name of (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate (CID 26948606) is (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate is Cc1cc(OS(=O)(=O)c2ccc(F)c(F)c2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate?
The InChIKey is HYBZOUMMCJYAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2O3S/c1-8-6-9(2-4-11(8)14)19-20(17,18)10-3-5-12(15)13(16)7-10/h2-7H,1H3.
What are the key properties of (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate?
(4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate has a molecular weight of 318.73 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 3,4-difluorobenzenesulfonate is sourced from PubChem (CID 26948606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).