2-[4-(trifluoromethyl)phenyl]ethanesulfinate

C9H8F3O2S- — CID 57451399

IUPAC2-[4-(trifluoromethyl)phenyl]ethanesulfinate
SMILESO=S([O-])CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-15(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyYLVHOKXNCWBZEM-UHFFFAOYSA-M
MW237.22 g/mol
LogP2.13
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]ethanesulfinate

2-[4-(trifluoromethyl)phenyl]ethanesulfinate (PubChem CID 57451399) has the molecular formula C9H8F3O2S- and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]ethanesulfinate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]ethanesulfinate
PubChem CID57451399
Molecular FormulaC9H8F3O2S-
Molecular Weight237.22 g/mol
Exact Mass237.02
IUPAC Name2-[4-(trifluoromethyl)phenyl]ethanesulfinate
SMILESO=S([O-])CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-15(13)14/h1-4H,5-6H2,(H,13,14)/p-1
InChIKeyYLVHOKXNCWBZEM-UHFFFAOYSA-M
XLogP2.13
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-[4-(trifluoromethyl)phenyl]propane-1-sulfinate
CID 165450489
1-(methylsulfinylmethyl)-4-(trifluoromethyl)benzene
CID 102532950
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
4-[4-(trifluoromethyl)phenyl]butanoyl chloride
CID 165349049
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
CID 22506669
bis[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 102517690

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethanesulfinate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethanesulfinate (CID 57451399) is 2-[4-(trifluoromethyl)phenyl]ethanesulfinate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]ethanesulfinate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]ethanesulfinate is O=S([O-])CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]ethanesulfinate?
The InChIKey is YLVHOKXNCWBZEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-15(13)14/h1-4H,5-6H2,(H,13,14)/p-1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]ethanesulfinate?
2-[4-(trifluoromethyl)phenyl]ethanesulfinate has a molecular weight of 237.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]ethanesulfinate is sourced from PubChem (CID 57451399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).