5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate

C17H9ClF3O3S- — CID 152781705

IUPAC5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(-c3ccc(C(F)(F)F)cc3Cl)cccc2c1
InChIInChI=1S/C17H10ClF3O3S/c18-16-9-11(17(19,20)21)4-6-15(16)14-3-1-2-10-8-12(25(22,23)24)5-7-13(10)14/h1-9H,(H,22,23,24)/p-1
InChIKeyJTKZXUPGKPQXMX-UHFFFAOYSA-M
MW385.77 g/mol
LogP5.08
Rot. Bonds2

About 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate

5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate (PubChem CID 152781705) has the molecular formula C17H9ClF3O3S- and a molecular weight of 385.77 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate
PubChem CID152781705
Molecular FormulaC17H9ClF3O3S-
Molecular Weight385.77 g/mol
Exact Mass384.99
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1ccc2c(-c3ccc(C(F)(F)F)cc3Cl)cccc2c1
InChIInChI=1S/C17H10ClF3O3S/c18-16-9-11(17(19,20)21)4-6-15(16)14-3-1-2-10-8-12(25(22,23)24)5-7-13(10)14/h1-9H,(H,22,23,24)/p-1
InChIKeyJTKZXUPGKPQXMX-UHFFFAOYSA-M
XLogP5.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.77
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate (CID 152781705) is 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate is O=S(=O)([O-])c1ccc2c(-c3ccc(C(F)(F)F)cc3Cl)cccc2c1.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate?
The InChIKey is JTKZXUPGKPQXMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10ClF3O3S/c18-16-9-11(17(19,20)21)4-6-15(16)14-3-1-2-10-8-12(25(22,23)24)5-7-13(10)14/h1-9H,(H,22,23,24)/p-1.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate?
5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate has a molecular weight of 385.77 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenyl]naphthalene-2-sulfonate is sourced from PubChem (CID 152781705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).