4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate

C18H16F3N2O2S- — CID 123998783

IUPAC4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate
SMILES[H]/N=C(/C/C(=N\c1ccc(S(=O)[O-])cc1)c1cc(C)ccc1C)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c1-11-3-4-12(2)15(9-11)16(10-17(22)18(19,20)21)23-13-5-7-14(8-6-13)26(24)25/h3-9,22H,10H2,1-2H3,(H,24,25)/p-1/b22-17-,23-16+
InChIKeyJHYOHIIRYRUBRL-URGGOOJWSA-M
MW381.40 g/mol
LogP4.63
Rot. Bonds5

About 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate

4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate (PubChem CID 123998783) has the molecular formula C18H16F3N2O2S- and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate.

Molecular Properties

Compound Name4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate
PubChem CID123998783
Molecular FormulaC18H16F3N2O2S-
Molecular Weight381.40 g/mol
Exact Mass381.09
IUPAC Name4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate
SMILES[H]/N=C(/C/C(=N\c1ccc(S(=O)[O-])cc1)c1cc(C)ccc1C)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c1-11-3-4-12(2)15(9-11)16(10-17(22)18(19,20)21)23-13-5-7-14(8-6-13)26(24)25/h3-9,22H,10H2,1-2H3,(H,24,25)/p-1/b22-17-,23-16+
InChIKeyJHYOHIIRYRUBRL-URGGOOJWSA-M
XLogP4.63
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(trifluoromethyl)benzenesulfinate
CID 174375406
chloromercury(1+);4-methylbenzenesulfinate
CID 134889927
4-methyl-2-(trifluoromethyl)benzenecarboximidate
CID 154300962
zinc bis(2,5-dimethylbenzenesulfinate)
CID 159031464
sodium 2,5-dimethylbenzenesulfinate
CID 3310489
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
2-chloro-N-[C-(2-imino-3,3-dimethylbutyl)-N-(4-methylphenyl)carbonimidoyl]acetamide
CID 136624216
(2,5-dimethylphenyl)methanesulfinate
CID 57256835
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
cobalt;bis(2-N,3-N-dioxidobutane-2,3-diimine);4-methylbenzenesulfinate;hydrate
CID 50910817
3-[N'-(azetidin-3-ylamino)-N-methylidenecarbamimidoyl]-4-methylbenzenesulfinate
CID 163758106
3-N'-(4-methylphenyl)propanediimidamide
CID 68503143

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate?
The IUPAC name of 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate (CID 123998783) is 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate.
What is the SMILES notation for 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate?
The canonical SMILES for 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate is [H]/N=C(/C/C(=N\c1ccc(S(=O)[O-])cc1)c1cc(C)ccc1C)C(F)(F)F.
What is the InChIKey of 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate?
The InChIKey is JHYOHIIRYRUBRL-URGGOOJWSA-M. The full InChI is InChI=1S/C18H17F3N2O2S/c1-11-3-4-12(2)15(9-11)16(10-17(22)18(19,20)21)23-13-5-7-14(8-6-13)26(24)25/h3-9,22H,10H2,1-2H3,(H,24,25)/p-1/b22-17-,23-16+.
What are the key properties of 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate?
4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate has a molecular weight of 381.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dimethylphenyl)-4,4,4-trifluoro-3-iminobutylidene]amino]benzenesulfinate is sourced from PubChem (CID 123998783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).