1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol

C9H9F3O2S — CID 73129063

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2
InChIKeyAWOBEXGIRQZIMA-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.32
Rot. Bonds3

About 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol

1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol (PubChem CID 73129063) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
PubChem CID73129063
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2
InChIKeyAWOBEXGIRQZIMA-UHFFFAOYSA-N
XLogP2.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol (CID 73129063) is 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol is OCC(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The InChIKey is AWOBEXGIRQZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2.
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol has a molecular weight of 238.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 73129063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).