(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate

C12H14F3NO10S2 — CID 122661202

IUPAC(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESO=C1OC2C3OC4(CCCC4)OC3OC2C1OS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO10S2/c13-12(14,15)27(18,19)16-28(20,21)26-7-5-6(22-9(7)17)8-10(23-5)25-11(24-8)3-1-2-4-11/h5-8,10,16H,1-4H2
InChIKeyVZQJSTVYKVRURL-UHFFFAOYSA-N
MW453.37 g/mol
LogP-0.61
Rot. Bonds4

About (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate

(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 122661202) has the molecular formula C12H14F3NO10S2 and a molecular weight of 453.37 g/mol. Its IUPAC name is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate
PubChem CID122661202
Molecular FormulaC12H14F3NO10S2
Molecular Weight453.37 g/mol
Exact Mass453.00
IUPAC Name(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate
SMILESO=C1OC2C3OC4(CCCC4)OC3OC2C1OS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H14F3NO10S2/c13-12(14,15)27(18,19)16-28(20,21)26-7-5-6(22-9(7)17)8-10(23-5)25-11(24-8)3-1-2-4-11/h5-8,10,16H,1-4H2
InChIKeyVZQJSTVYKVRURL-UHFFFAOYSA-N
XLogP-0.61
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate (CID 122661202) is (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate is O=C1OC2C3OC4(CCCC4)OC3OC2C1OS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is VZQJSTVYKVRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO10S2/c13-12(14,15)27(18,19)16-28(20,21)26-7-5-6(22-9(7)17)8-10(23-5)25-11(24-8)3-1-2-4-11/h5-8,10,16H,1-4H2.
What are the key properties of (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate?
(10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 453.37 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,1'-cyclopentane]-9-yl) N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 122661202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).