sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate

C7H3ClF3NaO3S — CID 112705021

IUPACsodium 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)c(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C7H4ClF3O3S.Na/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);/q;+1/p-1
InChIKeyQQFRBJGGVMNRCI-UHFFFAOYSA-M
MW282.60 g/mol
LogP-0.73
Rot. Bonds1

About sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate

sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 112705021) has the molecular formula C7H3ClF3NaO3S and a molecular weight of 282.60 g/mol. Its IUPAC name is sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namesodium 4-chloro-3-(trifluoromethyl)benzenesulfonate
PubChem CID112705021
Molecular FormulaC7H3ClF3NaO3S
Molecular Weight282.60 g/mol
Exact Mass281.93
IUPAC Namesodium 4-chloro-3-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Cl)c(C(F)(F)F)c1.[Na+]
InChIInChI=1S/C7H4ClF3O3S.Na/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);/q;+1/p-1
InChIKeyQQFRBJGGVMNRCI-UHFFFAOYSA-M
XLogP-0.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.60
LogP ≤ 5-0.73
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 sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate (CID 112705021) is sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate is O=S(=O)([O-])c1ccc(Cl)c(C(F)(F)F)c1.[Na+].
What is the InChIKey of sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is QQFRBJGGVMNRCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3O3S.Na/c8-6-2-1-4(15(12,13)14)3-5(6)7(9,10)11;/h1-3H,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate?
sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 282.60 g/mol, XLogP of -0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-chloro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 112705021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).