2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

C7H2Cl2F3O3S- — CID 20621952

IUPAC2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H3Cl2F3O3S/c8-4-1-3(7(10,11)12)2-5(9)6(4)16(13,14)15/h1-2H,(H,13,14,15)/p-1
InChIKeyAJJFAUMJSMVWMT-UHFFFAOYSA-M
MW294.06 g/mol
LogP2.92
Rot. Bonds1

About 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 20621952) has the molecular formula C7H2Cl2F3O3S- and a molecular weight of 294.06 g/mol. Its IUPAC name is 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
PubChem CID20621952
Molecular FormulaC7H2Cl2F3O3S-
Molecular Weight294.06 g/mol
Exact Mass292.91
IUPAC Name2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H3Cl2F3O3S/c8-4-1-3(7(10,11)12)2-5(9)6(4)16(13,14)15/h1-2H,(H,13,14,15)/p-1
InChIKeyAJJFAUMJSMVWMT-UHFFFAOYSA-M
XLogP2.92
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.06
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (CID 20621952) is 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is AJJFAUMJSMVWMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H3Cl2F3O3S/c8-4-1-3(7(10,11)12)2-5(9)6(4)16(13,14)15/h1-2H,(H,13,14,15)/p-1.
What are the key properties of 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
2,6-dichloro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 294.06 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 20621952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).