(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate

C9H6F3INO4S- — CID 162771682

IUPAC(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESCOc1cc(I)ccc1/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F3INO4S/c1-18-7-4-5(13)2-3-6(7)8(15)14-19(16,17)9(10,11)12/h2-4H,1H3,(H,14,15)/p-1
InChIKeyRFHAQPYDVGHPRW-UHFFFAOYSA-M
MW408.12 g/mol
LogP1.26
Rot. Bonds3

About (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate

(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate (PubChem CID 162771682) has the molecular formula C9H6F3INO4S- and a molecular weight of 408.12 g/mol. Its IUPAC name is (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate.

Molecular Properties

Compound Name(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate
PubChem CID162771682
Molecular FormulaC9H6F3INO4S-
Molecular Weight408.12 g/mol
Exact Mass407.90
IUPAC Name(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate
SMILESCOc1cc(I)ccc1/C([O-])=N/S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H7F3INO4S/c1-18-7-4-5(13)2-3-6(7)8(15)14-19(16,17)9(10,11)12/h2-4H,1H3,(H,14,15)/p-1
InChIKeyRFHAQPYDVGHPRW-UHFFFAOYSA-M
XLogP1.26
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.12
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-methoxy-2-(trifluoromethoxy)benzene
CID 68685486
1-ethyl-4-iodo-2-methoxybenzene
CID 90338673
1-fluoro-4-iodo-2-methoxybenzene
CID 26598241
(1Z)-4-amino-N-(trifluoromethylsulfonyl)benzenecarboximidate
CID 155621360
4-iodo-1-(4-iodo-2-methoxyphenyl)-2-methoxybenzene
CID 86019037
1,4-diiodo-2-methoxybenzene
CID 23154690
2-piperidin-4-ylpropan-2-yl 4-iodo-2-methoxybenzoate
CID 154609279
(5-iodo-2-methoxyphenyl)-(4-iodophenyl)methanone
CID 43339710
methyl 2,3,3,3-tetrafluoro-2-(5-iodo-2-methoxyphenyl)propanoate
CID 73427483
N-[(5-iodo-2-methoxyphenyl)methyl]-2-methoxy-4-methylbenzamide
CID 102034384
2-hydroxy-4-(4-iodo-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanamide
CID 141062161
(2-bromo-4-iodophenyl) trifluoromethanesulfonate
CID 138967530

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The IUPAC name of (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate (CID 162771682) is (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate.
What is the SMILES notation for (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The canonical SMILES for (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate is COc1cc(I)ccc1/C([O-])=N/S(=O)(=O)C(F)(F)F.
What is the InChIKey of (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate?
The InChIKey is RFHAQPYDVGHPRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7F3INO4S/c1-18-7-4-5(13)2-3-6(7)8(15)14-19(16,17)9(10,11)12/h2-4H,1H3,(H,14,15)/p-1.
What are the key properties of (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate?
(1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate has a molecular weight of 408.12 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-iodo-2-methoxy-N-(trifluoromethylsulfonyl)benzenecarboximidate is sourced from PubChem (CID 162771682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).