(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate

C13H9ClF2O3S — CID 32676196

IUPAC(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H9ClF2O3S/c1-8-2-5-13(10(14)6-8)20(17,18)19-9-3-4-11(15)12(16)7-9/h2-7H,1H3
InChIKeyRANLIERLAGKXDP-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.69
Rot. Bonds3

About (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate

(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate (PubChem CID 32676196) has the molecular formula C13H9ClF2O3S and a molecular weight of 318.73 g/mol. Its IUPAC name is (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate
PubChem CID32676196
Molecular FormulaC13H9ClF2O3S
Molecular Weight318.73 g/mol
Exact Mass317.99
IUPAC Name(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C13H9ClF2O3S/c1-8-2-5-13(10(14)6-8)20(17,18)19-9-3-4-11(15)12(16)7-9/h2-7H,1H3
InChIKeyRANLIERLAGKXDP-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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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The IUPAC name of (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate (CID 32676196) is (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate?
The InChIKey is RANLIERLAGKXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2O3S/c1-8-2-5-13(10(14)6-8)20(17,18)19-9-3-4-11(15)12(16)7-9/h2-7H,1H3.
What are the key properties of (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate?
(3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate 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 (3,4-difluorophenyl) 2-chloro-4-methylbenzenesulfonate is sourced from PubChem (CID 32676196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).