2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate

C12H14Cl3NO4S — CID 24761770

IUPAC2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate
SMILESC[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1
InChIInChI=1S/C12H14Cl3NO4S/c1-8-6-10(9-4-2-3-5-11(9)20-8)16-21(17,18)19-7-12(13,14)15/h2-5,8,10,16H,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyQZEZNMUOSGMGOE-PSASIEDQSA-N
MW374.67 g/mol
LogP3.12
Rot. Bonds4

About 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate

2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate (PubChem CID 24761770) has the molecular formula C12H14Cl3NO4S and a molecular weight of 374.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate
PubChem CID24761770
Molecular FormulaC12H14Cl3NO4S
Molecular Weight374.67 g/mol
Exact Mass372.97
IUPAC Name2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate
SMILESC[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1
InChIInChI=1S/C12H14Cl3NO4S/c1-8-6-10(9-4-2-3-5-11(9)20-8)16-21(17,18)19-7-12(13,14)15/h2-5,8,10,16H,6-7H2,1H3/t8-,10-/m1/s1
InChIKeyQZEZNMUOSGMGOE-PSASIEDQSA-N
XLogP3.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate (CID 24761770) is 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate is C[C@@H]1C[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c2ccccc2O1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate?
The InChIKey is QZEZNMUOSGMGOE-PSASIEDQSA-N. The full InChI is InChI=1S/C12H14Cl3NO4S/c1-8-6-10(9-4-2-3-5-11(9)20-8)16-21(17,18)19-7-12(13,14)15/h2-5,8,10,16H,6-7H2,1H3/t8-,10-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate?
2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate has a molecular weight of 374.67 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]sulfamate is sourced from PubChem (CID 24761770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).