2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid

C10H8F6O2S — CID 22506669

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
SMILESO=S(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2S/c11-9(12,13)7-3-6(1-2-19(17)18)4-8(5-7)10(14,15)16/h3-5H,1-2H2,(H,17,18)
InChIKeyOZYUUPLOWWBZHT-UHFFFAOYSA-N
MW306.23 g/mol
LogP3.49
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid

2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid (PubChem CID 22506669) has the molecular formula C10H8F6O2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
PubChem CID22506669
Molecular FormulaC10H8F6O2S
Molecular Weight306.23 g/mol
Exact Mass306.01
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
SMILESO=S(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H8F6O2S/c11-9(12,13)7-3-6(1-2-19(17)18)4-8(5-7)10(14,15)16/h3-5H,1-2H2,(H,17,18)
InChIKeyOZYUUPLOWWBZHT-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 53.49
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

2-(3,4-difluorophenyl)ethanesulfinic acid
CID 69424643
1,3-dipropyl-5-(trifluoromethyl)benzene
CID 58332275
2-[3-propyl-5-(trifluoromethyl)phenyl]propan-2-ol
CID 162614763
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
2-[4-(trifluoromethyl)phenyl]ethanesulfinate
CID 57451399
[difluoro-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]methyl] thiohypofluorite
CID 145158442
1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
CID 71419492
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
CID 139684663
1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene;hydrobromide
CID 162568084
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid (CID 22506669) is 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid is O=S(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid?
The InChIKey is OZYUUPLOWWBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O2S/c11-9(12,13)7-3-6(1-2-19(17)18)4-8(5-7)10(14,15)16/h3-5H,1-2H2,(H,17,18).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid?
2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid has a molecular weight of 306.23 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid is sourced from PubChem (CID 22506669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).