4-chloro-2-(trifluoromethyl)benzenesulfinate

C7H3ClF3O2S- — CID 174389607

IUPAC4-chloro-2-(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H4ClF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13)/p-1
InChIKeyCGJOOJQWEJYLFK-UHFFFAOYSA-M
MW243.61 g/mol
LogP2.60
Rot. Bonds1

About 4-chloro-2-(trifluoromethyl)benzenesulfinate

4-chloro-2-(trifluoromethyl)benzenesulfinate (PubChem CID 174389607) has the molecular formula C7H3ClF3O2S- and a molecular weight of 243.61 g/mol. Its IUPAC name is 4-chloro-2-(trifluoromethyl)benzenesulfinate.

Molecular Properties

Compound Name4-chloro-2-(trifluoromethyl)benzenesulfinate
PubChem CID174389607
Molecular FormulaC7H3ClF3O2S-
Molecular Weight243.61 g/mol
Exact Mass242.95
IUPAC Name4-chloro-2-(trifluoromethyl)benzenesulfinate
SMILESO=S([O-])c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C7H4ClF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13)/p-1
InChIKeyCGJOOJQWEJYLFK-UHFFFAOYSA-M
XLogP2.60
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.61
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(trifluoromethyl)benzenesulfinate?
The IUPAC name of 4-chloro-2-(trifluoromethyl)benzenesulfinate (CID 174389607) is 4-chloro-2-(trifluoromethyl)benzenesulfinate.
What is the SMILES notation for 4-chloro-2-(trifluoromethyl)benzenesulfinate?
The canonical SMILES for 4-chloro-2-(trifluoromethyl)benzenesulfinate is O=S([O-])c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-2-(trifluoromethyl)benzenesulfinate?
The InChIKey is CGJOOJQWEJYLFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3O2S/c8-4-1-2-6(14(12)13)5(3-4)7(9,10)11/h1-3H,(H,12,13)/p-1.
What are the key properties of 4-chloro-2-(trifluoromethyl)benzenesulfinate?
4-chloro-2-(trifluoromethyl)benzenesulfinate has a molecular weight of 243.61 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(trifluoromethyl)benzenesulfinate is sourced from PubChem (CID 174389607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).