(3,4,5-trifluorophenyl)methanesulfinate

C7H4F3O2S- — CID 69481341

IUPAC(3,4,5-trifluorophenyl)methanesulfinate
SMILESO=S([O-])Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H5F3O2S/c8-5-1-4(3-13(11)12)2-6(9)7(5)10/h1-2H,3H2,(H,11,12)/p-1
InChIKeyDNQWDVYQZRQULB-UHFFFAOYSA-M
MW209.17 g/mol
LogP1.48
Rot. Bonds2

About (3,4,5-trifluorophenyl)methanesulfinate

(3,4,5-trifluorophenyl)methanesulfinate (PubChem CID 69481341) has the molecular formula C7H4F3O2S- and a molecular weight of 209.17 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl)methanesulfinate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl)methanesulfinate
PubChem CID69481341
Molecular FormulaC7H4F3O2S-
Molecular Weight209.17 g/mol
Exact Mass208.99
IUPAC Name(3,4,5-trifluorophenyl)methanesulfinate
SMILESO=S([O-])Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C7H5F3O2S/c8-5-1-4(3-13(11)12)2-6(9)7(5)10/h1-2H,3H2,(H,11,12)/p-1
InChIKeyDNQWDVYQZRQULB-UHFFFAOYSA-M
XLogP1.48
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-5-fluorophenyl)methanesulfinate
CID 174542118
(3-chloro-4-fluorophenyl)methanesulfinate
CID 175536227
[2-fluoro-5-(hydroxymethyl)phenyl]methanesulfinate
CID 174834928
2-(3,4,5-trifluorophenyl)acetaldehyde
CID 53403555
[5-(2-bromoethyl)-2-fluorophenyl]methanesulfinate
CID 174613261
(4-sulfanylphenyl)methanesulfinate
CID 174470893
(5-methylfuran-3-yl)methanesulfinate
CID 174719046
CID 174643724
CID 174643724
sodium;hydride;phenylmethanesulfinate
CID 174980336
(3,4,5-trifluorophenyl)methanamine;hydrochloride
CID 86064922
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174741946

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl)methanesulfinate?
The IUPAC name of (3,4,5-trifluorophenyl)methanesulfinate (CID 69481341) is (3,4,5-trifluorophenyl)methanesulfinate.
What is the SMILES notation for (3,4,5-trifluorophenyl)methanesulfinate?
The canonical SMILES for (3,4,5-trifluorophenyl)methanesulfinate is O=S([O-])Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of (3,4,5-trifluorophenyl)methanesulfinate?
The InChIKey is DNQWDVYQZRQULB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3O2S/c8-5-1-4(3-13(11)12)2-6(9)7(5)10/h1-2H,3H2,(H,11,12)/p-1.
What are the key properties of (3,4,5-trifluorophenyl)methanesulfinate?
(3,4,5-trifluorophenyl)methanesulfinate has a molecular weight of 209.17 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl)methanesulfinate is sourced from PubChem (CID 69481341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).