phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate

C8H5F4O6PS-2 — CID 152762207

IUPACphosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate
SMILESO=P([O-])([O-])COS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C8H7F4O6PS/c9-5-1-2-7(6(3-5)8(10,11)12)20(16,17)18-4-19(13,14)15/h1-3H,4H2,(H2,13,14,15)/p-2
InChIKeyRPLVUWYQLROZMF-UHFFFAOYSA-L
MW336.16 g/mol
LogP0.42
Rot. Bonds4

About phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate

phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate (PubChem CID 152762207) has the molecular formula C8H5F4O6PS-2 and a molecular weight of 336.16 g/mol. Its IUPAC name is phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Namephosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate
PubChem CID152762207
Molecular FormulaC8H5F4O6PS-2
Molecular Weight336.16 g/mol
Exact Mass335.95
IUPAC Namephosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate
SMILESO=P([O-])([O-])COS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C8H7F4O6PS/c9-5-1-2-7(6(3-5)8(10,11)12)20(16,17)18-4-19(13,14)15/h1-3H,4H2,(H2,13,14,15)/p-2
InChIKeyRPLVUWYQLROZMF-UHFFFAOYSA-L
XLogP0.42
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate (CID 152762207) is phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate is O=P([O-])([O-])COS(=O)(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate?
The InChIKey is RPLVUWYQLROZMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H7F4O6PS/c9-5-1-2-7(6(3-5)8(10,11)12)20(16,17)18-4-19(13,14)15/h1-3H,4H2,(H2,13,14,15)/p-2.
What are the key properties of phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate?
phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate has a molecular weight of 336.16 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonatomethyl 4-fluoro-2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 152762207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).