2,2,2-trifluoro-1-phenylethanesulfinic acid

C8H7F3O2S — CID 18758760

IUPAC2,2,2-trifluoro-1-phenylethanesulfinic acid
SMILESO=S(O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(14(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)
InChIKeyMEZNYAKYIYRCJQ-UHFFFAOYSA-N
MW224.20 g/mol
LogP2.51
Rot. Bonds2

About 2,2,2-trifluoro-1-phenylethanesulfinic acid

2,2,2-trifluoro-1-phenylethanesulfinic acid (PubChem CID 18758760) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-phenylethanesulfinic acid.

Molecular Properties

Compound Name2,2,2-trifluoro-1-phenylethanesulfinic acid
PubChem CID18758760
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name2,2,2-trifluoro-1-phenylethanesulfinic acid
SMILESO=S(O)C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C8H7F3O2S/c9-8(10,11)7(14(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)
InChIKeyMEZNYAKYIYRCJQ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phenylmethylsulfonyl Fluoride
CID 4784
Benzylsulfonic acid
CID 7532
Phenylmethanesulfonyl chloride
CID 74740
Phenylmethanesulfinic acid
CID 3311411
Phenyldifluoromethanesulfonamide
CID 12195854
Benzeneethanesulfonamide
CID 204808
Sodium benzylsulfonate
CID 23668604
3-Phenylpropane-1-sulfonamide
CID 12574638
(E)-2-phenylethene-1-sulfonyl chloride
CID 5369377
Fluoro(phenyl)methanesulfonamide
CID 11355950
3-Phenylpropane-1-sulfonyl fluoride
CID 25017076
7-Phenylheptane-1-sulfonyl fluoride
CID 25017077

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-phenylethanesulfinic acid?
The IUPAC name of 2,2,2-trifluoro-1-phenylethanesulfinic acid (CID 18758760) is 2,2,2-trifluoro-1-phenylethanesulfinic acid.
What is the SMILES notation for 2,2,2-trifluoro-1-phenylethanesulfinic acid?
The canonical SMILES for 2,2,2-trifluoro-1-phenylethanesulfinic acid is O=S(O)C(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-phenylethanesulfinic acid?
The InChIKey is MEZNYAKYIYRCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-8(10,11)7(14(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13).
What are the key properties of 2,2,2-trifluoro-1-phenylethanesulfinic acid?
2,2,2-trifluoro-1-phenylethanesulfinic acid has a molecular weight of 224.20 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-phenylethanesulfinic acid is sourced from PubChem (CID 18758760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).