(4-chlorophenyl)methyl trifluoromethanesulfinate

C8H6ClF3O2S — CID 14897616

IUPAC(4-chlorophenyl)methyl trifluoromethanesulfinate
SMILESO=S(OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C8H6ClF3O2S/c9-7-3-1-6(2-4-7)5-14-15(13)8(10,11)12/h1-4H,5H2
InChIKeyWGNKLWLSHPMJQG-UHFFFAOYSA-N
MW258.65 g/mol
LogP3.04
Rot. Bonds3

About (4-chlorophenyl)methyl trifluoromethanesulfinate

(4-chlorophenyl)methyl trifluoromethanesulfinate (PubChem CID 14897616) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is (4-chlorophenyl)methyl trifluoromethanesulfinate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl trifluoromethanesulfinate
PubChem CID14897616
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name(4-chlorophenyl)methyl trifluoromethanesulfinate
SMILESO=S(OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C8H6ClF3O2S/c9-7-3-1-6(2-4-7)5-14-15(13)8(10,11)12/h1-4H,5H2
InChIKeyWGNKLWLSHPMJQG-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl trifluoromethanesulfinate?
The IUPAC name of (4-chlorophenyl)methyl trifluoromethanesulfinate (CID 14897616) is (4-chlorophenyl)methyl trifluoromethanesulfinate.
What is the SMILES notation for (4-chlorophenyl)methyl trifluoromethanesulfinate?
The canonical SMILES for (4-chlorophenyl)methyl trifluoromethanesulfinate is O=S(OCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl)methyl trifluoromethanesulfinate?
The InChIKey is WGNKLWLSHPMJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c9-7-3-1-6(2-4-7)5-14-15(13)8(10,11)12/h1-4H,5H2.
What are the key properties of (4-chlorophenyl)methyl trifluoromethanesulfinate?
(4-chlorophenyl)methyl trifluoromethanesulfinate has a molecular weight of 258.65 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl trifluoromethanesulfinate is sourced from PubChem (CID 14897616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).