[(2,4,5-trifluorobenzoyl)amino]methanesulfinate

C8H5F3NO3S- — CID 174758593

IUPAC[(2,4,5-trifluorobenzoyl)amino]methanesulfinate
SMILESO=C(NCS(=O)[O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C8H6F3NO3S/c9-5-2-7(11)6(10)1-4(5)8(13)12-3-16(14)15/h1-2H,3H2,(H,12,13)(H,14,15)/p-1
InChIKeyXBRHEPJXSUYXLF-UHFFFAOYSA-M
MW252.19 g/mol
LogP0.67
Rot. Bonds3

About [(2,4,5-trifluorobenzoyl)amino]methanesulfinate

[(2,4,5-trifluorobenzoyl)amino]methanesulfinate (PubChem CID 174758593) has the molecular formula C8H5F3NO3S- and a molecular weight of 252.19 g/mol. Its IUPAC name is [(2,4,5-trifluorobenzoyl)amino]methanesulfinate.

Molecular Properties

Compound Name[(2,4,5-trifluorobenzoyl)amino]methanesulfinate
PubChem CID174758593
Molecular FormulaC8H5F3NO3S-
Molecular Weight252.19 g/mol
Exact Mass251.99
IUPAC Name[(2,4,5-trifluorobenzoyl)amino]methanesulfinate
SMILESO=C(NCS(=O)[O-])c1cc(F)c(F)cc1F
InChIInChI=1S/C8H6F3NO3S/c9-5-2-7(11)6(10)1-4(5)8(13)12-3-16(14)15/h1-2H,3H2,(H,12,13)(H,14,15)/p-1
InChIKeyXBRHEPJXSUYXLF-UHFFFAOYSA-M
XLogP0.67
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[(2-fluorobenzoyl)amino]methanesulfinate
CID 174890470
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
CID 113487107
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
4-chloro-2,5-difluoro-N-(2-oxopropyl)benzamide
CID 82772458
4-bromo-2,5-difluoro-N-propylbenzamide
CID 146035179
2-(4-chlorophenyl)-1-(2,4,5-trifluorophenyl)ethanone
CID 103301488
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
2,4-difluoro-N-(2-methylsulfinylethyl)-5-sulfamoylbenzamide
CID 113480656
4-chloro-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 82772630
2,4,5-trifluoro-N-(3-pyridin-2-ylprop-2-ynyl)benzamide
CID 84595317
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391

Frequently Asked Questions

What is the IUPAC name of [(2,4,5-trifluorobenzoyl)amino]methanesulfinate?
The IUPAC name of [(2,4,5-trifluorobenzoyl)amino]methanesulfinate (CID 174758593) is [(2,4,5-trifluorobenzoyl)amino]methanesulfinate.
What is the SMILES notation for [(2,4,5-trifluorobenzoyl)amino]methanesulfinate?
The canonical SMILES for [(2,4,5-trifluorobenzoyl)amino]methanesulfinate is O=C(NCS(=O)[O-])c1cc(F)c(F)cc1F.
What is the InChIKey of [(2,4,5-trifluorobenzoyl)amino]methanesulfinate?
The InChIKey is XBRHEPJXSUYXLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6F3NO3S/c9-5-2-7(11)6(10)1-4(5)8(13)12-3-16(14)15/h1-2H,3H2,(H,12,13)(H,14,15)/p-1.
What are the key properties of [(2,4,5-trifluorobenzoyl)amino]methanesulfinate?
[(2,4,5-trifluorobenzoyl)amino]methanesulfinate has a molecular weight of 252.19 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4,5-trifluorobenzoyl)amino]methanesulfinate is sourced from PubChem (CID 174758593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).