hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane

C9H9F3O3S — CID 91281565

IUPAChydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
SMILESCS(=O)(O)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)6-7-2-4-8(5-3-7)15-9(10,11)12/h2-6H,1H3,(H,13,14)
InChIKeyLIYOAIPSMSRHCW-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.12
Rot. Bonds2

About hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane

hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane (PubChem CID 91281565) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
PubChem CID91281565
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Namehydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane
SMILESCS(=O)(O)=Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c1-16(13,14)6-7-2-4-8(5-3-7)15-9(10,11)12/h2-6H,1H3,(H,13,14)
InChIKeyLIYOAIPSMSRHCW-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethoxy)phenyl]ethene-1,1-disulfonamide
CID 175108202
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
[4-(trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
(Z)-4-[4-(trifluoromethoxy)phenyl]pent-3-en-2-one
CID 103970826
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzaldehyde
CID 87214534

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane?
The IUPAC name of hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane (CID 91281565) is hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane is CS(=O)(O)=Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane?
The InChIKey is LIYOAIPSMSRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c1-16(13,14)6-7-2-4-8(5-3-7)15-9(10,11)12/h2-6H,1H3,(H,13,14).
What are the key properties of hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane?
hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane has a molecular weight of 254.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-oxo-[[4-(trifluoromethoxy)phenyl]methylidene]-λ6-sulfane is sourced from PubChem (CID 91281565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).