4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate

C13H18F3NO5S2 — CID 122661142

IUPAC4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C13H18F3NO5S2/c14-13(15,16)23(18,19)17-24(20,21)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,17H,1-5H2
InChIKeyAIQVKQZEFAOJHM-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.76
Rot. Bonds4

About 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate

4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661142) has the molecular formula C13H18F3NO5S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661142
Molecular FormulaC13H18F3NO5S2
Molecular Weight389.42 g/mol
Exact Mass389.06
IUPAC Name4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C13H18F3NO5S2/c14-13(15,16)23(18,19)17-24(20,21)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,17H,1-5H2
InChIKeyAIQVKQZEFAOJHM-UHFFFAOYSA-N
XLogP1.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate (CID 122661142) is 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate is O=S(=O)(NS(=O)(=O)C(F)(F)F)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is AIQVKQZEFAOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO5S2/c14-13(15,16)23(18,19)17-24(20,21)22-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h6-12,17H,1-5H2.
What are the key properties of 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate?
4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 389.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tetracyclo[6.2.1.13,6.02,7]dodecanyl N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).