(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate

C14H15F3NO4S- — CID 164777427

IUPAC(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate
SMILESO=S(=O)(/N=C(\[O-])C1CC2CC1C1C3CC(C4OC34)C21)C(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)23(20,21)18-13(19)6-2-4-1-5(6)10-8-3-7(9(4)10)11-12(8)22-11/h4-12H,1-3H2,(H,18,19)/p-1
InChIKeyUIZCDKMPIWCPBL-UHFFFAOYSA-M
MW350.34 g/mol
LogP0.90
Rot. Bonds2

About (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate

(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate (PubChem CID 164777427) has the molecular formula C14H15F3NO4S- and a molecular weight of 350.34 g/mol. Its IUPAC name is (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate.

Molecular Properties

Compound Name(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate
PubChem CID164777427
Molecular FormulaC14H15F3NO4S-
Molecular Weight350.34 g/mol
Exact Mass350.07
IUPAC Name(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate
SMILESO=S(=O)(/N=C(\[O-])C1CC2CC1C1C3CC(C4OC34)C21)C(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c15-14(16,17)23(20,21)18-13(19)6-2-4-1-5(6)10-8-3-7(9(4)10)11-12(8)22-11/h4-12H,1-3H2,(H,18,19)/p-1
InChIKeyUIZCDKMPIWCPBL-UHFFFAOYSA-M
XLogP0.90
TPSA82.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(trifluoromethylsulfonyl)cyclododecanecarboximidate
CID 155621363
(9Z)-5-oxo-N-(trifluoromethylsulfonyl)-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboximidate
CID 155621477
(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
CID 158318049
(1-methylcyclopent-2-en-1-yl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
CID 158936368
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
(1Z)-2,2-dimethyl-N-(trifluoromethylsulfonyl)propanimidate
CID 155621283
(1E)-N-(trifluoromethylsulfonyl)ethanimidate
CID 20807114
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate
CID 59386224
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
(3R,5R,6R,7S)-4-oxatetracyclo[4.2.1.02,5.03,7]nonane
CID 98544246
1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyloxy)propane-1-sulfonate
CID 58445680
(1Z)-N-(trifluoromethylsulfonyl)pent-4-enimidate
CID 155621339

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate?
The IUPAC name of (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate (CID 164777427) is (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate.
What is the SMILES notation for (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate?
The canonical SMILES for (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate is O=S(=O)(/N=C(\[O-])C1CC2CC1C1C3CC(C4OC34)C21)C(F)(F)F.
What is the InChIKey of (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate?
The InChIKey is UIZCDKMPIWCPBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F3NO4S/c15-14(16,17)23(20,21)18-13(19)6-2-4-1-5(6)10-8-3-7(9(4)10)11-12(8)22-11/h4-12H,1-3H2,(H,18,19)/p-1.
What are the key properties of (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate?
(4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate has a molecular weight of 350.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(trifluoromethylsulfonyl)-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboximidate is sourced from PubChem (CID 164777427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).