2-(2,3,6-trifluorophenyl)ethanesulfinic acid

C8H7F3O2S — CID 68862906

IUPAC2-(2,3,6-trifluorophenyl)ethanesulfinic acid
SMILESO=S(O)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C8H7F3O2S/c9-6-1-2-7(10)8(11)5(6)3-4-14(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyLUIHDXPCQIVNPA-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.87
Rot. Bonds3

About 2-(2,3,6-trifluorophenyl)ethanesulfinic acid

2-(2,3,6-trifluorophenyl)ethanesulfinic acid (PubChem CID 68862906) has the molecular formula C8H7F3O2S and a molecular weight of 224.20 g/mol. Its IUPAC name is 2-(2,3,6-trifluorophenyl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(2,3,6-trifluorophenyl)ethanesulfinic acid
PubChem CID68862906
Molecular FormulaC8H7F3O2S
Molecular Weight224.20 g/mol
Exact Mass224.01
IUPAC Name2-(2,3,6-trifluorophenyl)ethanesulfinic acid
SMILESO=S(O)CCc1c(F)ccc(F)c1F
InChIInChI=1S/C8H7F3O2S/c9-6-1-2-7(10)8(11)5(6)3-4-14(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyLUIHDXPCQIVNPA-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,6-trifluorophenyl)ethanesulfinic acid?
The IUPAC name of 2-(2,3,6-trifluorophenyl)ethanesulfinic acid (CID 68862906) is 2-(2,3,6-trifluorophenyl)ethanesulfinic acid.
What is the SMILES notation for 2-(2,3,6-trifluorophenyl)ethanesulfinic acid?
The canonical SMILES for 2-(2,3,6-trifluorophenyl)ethanesulfinic acid is O=S(O)CCc1c(F)ccc(F)c1F.
What is the InChIKey of 2-(2,3,6-trifluorophenyl)ethanesulfinic acid?
The InChIKey is LUIHDXPCQIVNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O2S/c9-6-1-2-7(10)8(11)5(6)3-4-14(12)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 2-(2,3,6-trifluorophenyl)ethanesulfinic acid?
2-(2,3,6-trifluorophenyl)ethanesulfinic acid has a molecular weight of 224.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,6-trifluorophenyl)ethanesulfinic acid is sourced from PubChem (CID 68862906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).