(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate

C8H3Cl2F3NO3S- — CID 155621507

IUPAC(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4Cl2F3NO3S/c9-5-1-4(2-6(10)3-5)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1
InChIKeyJNPAXUSQYUTOFS-UHFFFAOYSA-M
MW321.08 g/mol
LogP1.95
Rot. Bonds2

About (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate

(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 155621507) has the molecular formula C8H3Cl2F3NO3S- and a molecular weight of 321.08 g/mol. Its IUPAC name is (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate
PubChem CID155621507
Molecular FormulaC8H3Cl2F3NO3S-
Molecular Weight321.08 g/mol
Exact Mass319.92
IUPAC Name(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESO=S(=O)(/N=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H4Cl2F3NO3S/c9-5-1-4(2-6(10)3-5)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1
InChIKeyJNPAXUSQYUTOFS-UHFFFAOYSA-M
XLogP1.95
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1Z)-4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621360
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate
CID 59386224
(1E)-N-(trifluoromethylsulfonyl)ethanimidate
CID 20807114
2-(3,5-dichlorophenyl)-3,3,3-trifluoroprop-1-ene-1-sulfinate
CID 123867022
3,5-dichloropyridine;trifluoromethanesulfonic acid
CID 171924151
(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 162771682
sulfurochloridic acid;1,3,5-trichlorobenzene
CID 88739685
(3,5-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970678
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
(1Z)-2,2-dimethyl-N-(trifluoromethylsulfonyl)propanimidate
CID 155621283
1,3-dichloro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 161498560
(1Z)-4-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidoyl chloride
CID 23281221

Frequently Asked Questions

What is the IUPAC name of (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The IUPAC name of (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 155621507) is (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The canonical SMILES for (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate is O=S(=O)(/N=C(\[O-])c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The InChIKey is JNPAXUSQYUTOFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H4Cl2F3NO3S/c9-5-1-4(2-6(10)3-5)7(15)14-18(16,17)8(11,12)13/h1-3H,(H,14,15)/p-1.
What are the key properties of (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate?
(1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 321.08 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3,5-dichloro-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 155621507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).