[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane

C9H8F4O2S — CID 91401939

IUPAC[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
SMILESCS(=O)(O)=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H8F4O2S/c1-16(14,15)5-6-4-7(9(11,12)13)2-3-8(6)10/h2-5H,1H3,(H,14,15)
InChIKeyKCFRDHGCPHPNDG-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.38
Rot. Bonds1

About [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane

[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane (PubChem CID 91401939) has the molecular formula C9H8F4O2S and a molecular weight of 256.22 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
PubChem CID91401939
Molecular FormulaC9H8F4O2S
Molecular Weight256.22 g/mol
Exact Mass256.02
IUPAC Name[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane
SMILESCS(=O)(O)=Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C9H8F4O2S/c1-16(14,15)5-6-4-7(9(11,12)13)2-3-8(6)10/h2-5H,1H3,(H,14,15)
InChIKeyKCFRDHGCPHPNDG-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

methyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 169479337
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CID 174972192
(NZ)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 98115057
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
[2-methylsulfonyl-5-(trifluoromethyl)phenyl]methylidenehydrazine
CID 168529813
4-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487409
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
N-[2-fluoro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 22773510
4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-fluoro-N-methyl-4-(trifluoromethyl)benzenesulfonamide
CID 142108163
2-fluoro-4-(trifluoromethyl)benzenesulfonate
CID 22057394

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane (CID 91401939) is [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane is CS(=O)(O)=Cc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
The InChIKey is KCFRDHGCPHPNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O2S/c1-16(14,15)5-6-4-7(9(11,12)13)2-3-8(6)10/h2-5H,1H3,(H,14,15).
What are the key properties of [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane?
[2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane has a molecular weight of 256.22 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(trifluoromethyl)phenyl]methylidene-hydroxy-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 91401939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).