phenyl(trifluoromethylsulfonyl)methanesulfinic acid

C8H7F3O4S2 — CID 89343182

IUPACphenyl(trifluoromethylsulfonyl)methanesulfinic acid
SMILESO=S(O)C(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c9-8(10,11)17(14,15)7(16(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)
InChIKeyHJVHRRRPJFLBRA-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.84
Rot. Bonds3

About phenyl(trifluoromethylsulfonyl)methanesulfinic acid

phenyl(trifluoromethylsulfonyl)methanesulfinic acid (PubChem CID 89343182) has the molecular formula C8H7F3O4S2 and a molecular weight of 288.27 g/mol. Its IUPAC name is phenyl(trifluoromethylsulfonyl)methanesulfinic acid.

Molecular Properties

Compound Namephenyl(trifluoromethylsulfonyl)methanesulfinic acid
PubChem CID89343182
Molecular FormulaC8H7F3O4S2
Molecular Weight288.27 g/mol
Exact Mass287.97
IUPAC Namephenyl(trifluoromethylsulfonyl)methanesulfinic acid
SMILESO=S(O)C(c1ccccc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7F3O4S2/c9-8(10,11)17(14,15)7(16(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)
InChIKeyHJVHRRRPJFLBRA-UHFFFAOYSA-N
XLogP1.84
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 phenyl(trifluoromethylsulfonyl)methanesulfinic acid?
The IUPAC name of phenyl(trifluoromethylsulfonyl)methanesulfinic acid (CID 89343182) is phenyl(trifluoromethylsulfonyl)methanesulfinic acid.
What is the SMILES notation for phenyl(trifluoromethylsulfonyl)methanesulfinic acid?
The canonical SMILES for phenyl(trifluoromethylsulfonyl)methanesulfinic acid is O=S(O)C(c1ccccc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of phenyl(trifluoromethylsulfonyl)methanesulfinic acid?
The InChIKey is HJVHRRRPJFLBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O4S2/c9-8(10,11)17(14,15)7(16(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13).
What are the key properties of phenyl(trifluoromethylsulfonyl)methanesulfinic acid?
phenyl(trifluoromethylsulfonyl)methanesulfinic acid has a molecular weight of 288.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(trifluoromethylsulfonyl)methanesulfinic acid is sourced from PubChem (CID 89343182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).