(4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate

C13H9ClF2O3S — CID 26948602

IUPAC(4-chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate
SMILESCC1=C(C=CC(=C1)OS(=O)(=O)C2=C(C=C(C=C2)F)F)Cl
InChIInChI=1S/C13H9ClF2O3S/c1-8-6-10(3-4-11(8)14)19-20(17,18)13-5-2-9(15)7-12(13)16/h2-7H,1H3
InChIKeyWWQMHSIVEYGDCH-UHFFFAOYSA-N
MW318.72 g/mol
LogP4.20
Rot. Bonds3

About (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate

(4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate (PubChem CID 26948602) has the molecular formula C13H9ClF2O3S and a molecular weight of 318.72 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate.

Molecular Properties

Compound Name(4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate
PubChem CID26948602
Molecular FormulaC13H9ClF2O3S
Molecular Weight318.72 g/mol
Exact Mass317.99
IUPAC Name(4-chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate
SMILESCC1=C(C=CC(=C1)OS(=O)(=O)C2=C(C=C(C=C2)F)F)Cl
InChIInChI=1S/C13H9ClF2O3S/c1-8-6-10(3-4-11(8)14)19-20(17,18)13-5-2-9(15)7-12(13)16/h2-7H,1H3
InChIKeyWWQMHSIVEYGDCH-UHFFFAOYSA-N
XLogP4.20
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity426

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate?
The IUPAC name of (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate (CID 26948602) is (4-chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate.
What is the SMILES notation for (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate?
The canonical SMILES for (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate is CC1=C(C=CC(=C1)OS(=O)(=O)C2=C(C=C(C=C2)F)F)Cl.
What is the InChIKey of (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate?
The InChIKey is WWQMHSIVEYGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2O3S/c1-8-6-10(3-4-11(8)14)19-20(17,18)13-5-2-9(15)7-12(13)16/h2-7H,1H3.
What are the key properties of (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate?
(4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate has a molecular weight of 318.72 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Chloro-3-methylphenyl) 2,4-difluorobenzenesulfonate is sourced from PubChem (CID 26948602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).