(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate

C14H6Cl2F6O3S — CID 2805023

IUPAC(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl2F6O3S/c15-9-4-10(16)6-11(5-9)25-26(23,24)12-2-7(13(17,18)19)1-8(3-12)14(20,21)22/h1-6H
InChIKeyDQHSIXVTNZLLJY-UHFFFAOYSA-N
MW439.16 g/mol
LogP5.80
Rot. Bonds3

About (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate

(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 2805023) has the molecular formula C14H6Cl2F6O3S and a molecular weight of 439.16 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID2805023
Molecular FormulaC14H6Cl2F6O3S
Molecular Weight439.16 g/mol
Exact Mass437.93
IUPAC Name(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H6Cl2F6O3S/c15-9-4-10(16)6-11(5-9)25-26(23,24)12-2-7(13(17,18)19)1-8(3-12)14(20,21)22/h1-6H
InChIKeyDQHSIXVTNZLLJY-UHFFFAOYSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.16
LogP ≤ 55.80
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 (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate (CID 2805023) is (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is DQHSIXVTNZLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2F6O3S/c15-9-4-10(16)6-11(5-9)25-26(23,24)12-2-7(13(17,18)19)1-8(3-12)14(20,21)22/h1-6H.
What are the key properties of (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate?
(3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 439.16 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 2805023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).