trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide

C15H14F3I3NO4S- — CID 162466934

IUPACtrifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
SMILESO=C(OC1CCC(C[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H14F3I3NO4S/c16-15(17,18)27(24,25)22-7-8-1-3-10(4-2-8)26-14(23)11-5-9(19)6-12(20)13(11)21/h5-6,8,10H,1-4,7H2/q-1
InChIKeyPMQPHDWPJTVOLO-UHFFFAOYSA-N
MW742.05 g/mol
LogP5.44
Rot. Bonds5

About trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide

trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide (PubChem CID 162466934) has the molecular formula C15H14F3I3NO4S- and a molecular weight of 742.05 g/mol. Its IUPAC name is trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide.

Molecular Properties

Compound Nametrifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
PubChem CID162466934
Molecular FormulaC15H14F3I3NO4S-
Molecular Weight742.05 g/mol
Exact Mass741.77
IUPAC Nametrifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
SMILESO=C(OC1CCC(C[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C15H14F3I3NO4S/c16-15(17,18)27(24,25)22-7-8-1-3-10(4-2-8)26-14(23)11-5-9(19)6-12(20)13(11)21/h5-6,8,10H,1-4,7H2/q-1
InChIKeyPMQPHDWPJTVOLO-UHFFFAOYSA-N
XLogP5.44
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.05
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
trifluoromethylsulfonyl-[2-[(2,3,5-triiodobenzoyl)amino]ethyl]azanide
CID 162771697
2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
CID 163522691
trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
CID 162466853
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
(1E)-N-methylsulfonyl-3-(2,3,5-triiodobenzoyl)oxycyclohexane-1-carboximidate
CID 153287315
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
CID 155784628

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide?
The IUPAC name of trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide (CID 162466934) is trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide.
What is the SMILES notation for trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide?
The canonical SMILES for trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide is O=C(OC1CCC(C[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.
What is the InChIKey of trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide?
The InChIKey is PMQPHDWPJTVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3I3NO4S/c16-15(17,18)27(24,25)22-7-8-1-3-10(4-2-8)26-14(23)11-5-9(19)6-12(20)13(11)21/h5-6,8,10H,1-4,7H2/q-1.
What are the key properties of trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide?
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide has a molecular weight of 742.05 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide is sourced from PubChem (CID 162466934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).