(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate

C15H12F3I3NO5S- — CID 153287495

IUPAC(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate
SMILESO=C(OC1CCCC(/C([O-])=N/S(=O)(=O)C(F)(F)F)C1)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H13F3I3NO5S/c16-15(17,18)28(25,26)22-13(23)7-2-1-3-8(6-7)27-14(24)11-9(19)4-5-10(20)12(11)21/h4-5,7-8H,1-3,6H2,(H,22,23)/p-1
InChIKeyLINABAYEUAXSFL-UHFFFAOYSA-M
MW756.04 g/mol
LogP3.82
Rot. Bonds4

About (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate

(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate (PubChem CID 153287495) has the molecular formula C15H12F3I3NO5S- and a molecular weight of 756.04 g/mol. Its IUPAC name is (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate.

Molecular Properties

Compound Name(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate
PubChem CID153287495
Molecular FormulaC15H12F3I3NO5S-
Molecular Weight756.04 g/mol
Exact Mass755.75
IUPAC Name(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate
SMILESO=C(OC1CCCC(/C([O-])=N/S(=O)(=O)C(F)(F)F)C1)c1c(I)ccc(I)c1I
InChIInChI=1S/C15H13F3I3NO5S/c16-15(17,18)28(25,26)22-13(23)7-2-1-3-8(6-7)27-14(24)11-9(19)4-5-10(20)12(11)21/h4-5,7-8H,1-3,6H2,(H,22,23)/p-1
InChIKeyLINABAYEUAXSFL-UHFFFAOYSA-M
XLogP3.82
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.04
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The IUPAC name of (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate (CID 153287495) is (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate.
What is the SMILES notation for (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The canonical SMILES for (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate is O=C(OC1CCCC(/C([O-])=N/S(=O)(=O)C(F)(F)F)C1)c1c(I)ccc(I)c1I.
What is the InChIKey of (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate?
The InChIKey is LINABAYEUAXSFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F3I3NO5S/c16-15(17,18)28(25,26)22-13(23)7-2-1-3-8(6-7)27-14(24)11-9(19)4-5-10(20)12(11)21/h4-5,7-8H,1-3,6H2,(H,22,23)/p-1.
What are the key properties of (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate?
(1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate has a molecular weight of 756.04 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(trifluoromethylsulfonyl)-3-(2,3,6-triiodobenzoyl)oxycyclohexane-1-carboximidate is sourced from PubChem (CID 153287495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).