2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate

C13H20Cl6N2O6S2 — CID 24761750

IUPAC2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate
SMILESO=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl6N2O6S2/c14-12(15,16)6-26-28(22,23)20-10-5-11(9-4-2-1-3-8(9)10)21-29(24,25)27-7-13(17,18)19/h8-11,20-21H,1-7H2
InChIKeyORQILLPOCQBVNP-UHFFFAOYSA-N
MW577.16 g/mol
LogP3.38
Rot. Bonds8

About 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate

2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate (PubChem CID 24761750) has the molecular formula C13H20Cl6N2O6S2 and a molecular weight of 577.16 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate
PubChem CID24761750
Molecular FormulaC13H20Cl6N2O6S2
Molecular Weight577.16 g/mol
Exact Mass573.89
IUPAC Name2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate
SMILESO=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H20Cl6N2O6S2/c14-12(15,16)6-26-28(22,23)20-10-5-11(9-4-2-1-3-8(9)10)21-29(24,25)27-7-13(17,18)19/h8-11,20-21H,1-7H2
InChIKeyORQILLPOCQBVNP-UHFFFAOYSA-N
XLogP3.38
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.16
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate (CID 24761750) is 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate is O=S(=O)(NC1CC(NS(=O)(=O)OCC(Cl)(Cl)Cl)C2CCCCC12)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate?
The InChIKey is ORQILLPOCQBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl6N2O6S2/c14-12(15,16)6-26-28(22,23)20-10-5-11(9-4-2-1-3-8(9)10)21-29(24,25)27-7-13(17,18)19/h8-11,20-21H,1-7H2.
What are the key properties of 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate?
2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate has a molecular weight of 577.16 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate is sourced from PubChem (CID 24761750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).