1-adamantylmethyl N-(trifluoromethyl)sulfamate

C12H18F3NO3S — CID 130207421

IUPAC1-adamantylmethyl N-(trifluoromethyl)sulfamate
SMILESO=S(=O)(NC(F)(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)16-20(17,18)19-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2
InChIKeyZGYQFMNENKTRQJ-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.57
Rot. Bonds4

About 1-adamantylmethyl N-(trifluoromethyl)sulfamate

1-adamantylmethyl N-(trifluoromethyl)sulfamate (PubChem CID 130207421) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 1-adamantylmethyl N-(trifluoromethyl)sulfamate.

Molecular Properties

Compound Name1-adamantylmethyl N-(trifluoromethyl)sulfamate
PubChem CID130207421
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name1-adamantylmethyl N-(trifluoromethyl)sulfamate
SMILESO=S(=O)(NC(F)(F)F)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F3NO3S/c13-12(14,15)16-20(17,18)19-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2
InChIKeyZGYQFMNENKTRQJ-UHFFFAOYSA-N
XLogP2.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl N-(trifluoromethyl)sulfamate?
The IUPAC name of 1-adamantylmethyl N-(trifluoromethyl)sulfamate (CID 130207421) is 1-adamantylmethyl N-(trifluoromethyl)sulfamate.
What is the SMILES notation for 1-adamantylmethyl N-(trifluoromethyl)sulfamate?
The canonical SMILES for 1-adamantylmethyl N-(trifluoromethyl)sulfamate is O=S(=O)(NC(F)(F)F)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl N-(trifluoromethyl)sulfamate?
The InChIKey is ZGYQFMNENKTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c13-12(14,15)16-20(17,18)19-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,16H,1-7H2.
What are the key properties of 1-adamantylmethyl N-(trifluoromethyl)sulfamate?
1-adamantylmethyl N-(trifluoromethyl)sulfamate has a molecular weight of 313.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl N-(trifluoromethyl)sulfamate is sourced from PubChem (CID 130207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).