2-chloro-4-(trifluoromethyl)benzenesulfonate

C7H3ClF3O3S- — CID 20621955

IUPAC2-chloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4ClF3O3S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H,12,13,14)/p-1
InChIKeyCOTHSGKSWAFYOI-UHFFFAOYSA-M
MW259.61 g/mol
LogP2.26
Rot. Bonds1

About 2-chloro-4-(trifluoromethyl)benzenesulfonate

2-chloro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 20621955) has the molecular formula C7H3ClF3O3S- and a molecular weight of 259.61 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethyl)benzenesulfonate
PubChem CID20621955
Molecular FormulaC7H3ClF3O3S-
Molecular Weight259.61 g/mol
Exact Mass258.94
IUPAC Name2-chloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H4ClF3O3S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H,12,13,14)/p-1
InChIKeyCOTHSGKSWAFYOI-UHFFFAOYSA-M
XLogP2.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 52.26
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-chloro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 2-chloro-4-(trifluoromethyl)benzenesulfonate (CID 20621955) is 2-chloro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 2-chloro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 2-chloro-4-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is COTHSGKSWAFYOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3O3S/c8-5-3-4(7(9,10)11)1-2-6(5)15(12,13)14/h1-3H,(H,12,13,14)/p-1.
What are the key properties of 2-chloro-4-(trifluoromethyl)benzenesulfonate?
2-chloro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 259.61 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 20621955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).