N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide

C5H10F3NO4S — CID 59724697

IUPACN-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide
SMILESCOC(CNS(=O)(=O)C(F)(F)F)OC
InChIInChI=1S/C5H10F3NO4S/c1-12-4(13-2)3-9-14(10,11)5(6,7)8/h4,9H,3H2,1-2H3
InChIKeyAVBIYYDCQFBZKE-UHFFFAOYSA-N
MW237.20 g/mol
LogP0.04
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide

N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide (PubChem CID 59724697) has the molecular formula C5H10F3NO4S and a molecular weight of 237.20 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide
PubChem CID59724697
Molecular FormulaC5H10F3NO4S
Molecular Weight237.20 g/mol
Exact Mass237.03
IUPAC NameN-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide
SMILESCOC(CNS(=O)(=O)C(F)(F)F)OC
InChIInChI=1S/C5H10F3NO4S/c1-12-4(13-2)3-9-14(10,11)5(6,7)8/h4,9H,3H2,1-2H3
InChIKeyAVBIYYDCQFBZKE-UHFFFAOYSA-N
XLogP0.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 22969610
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CID 141412875
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CID 175369354
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CID 175369359
CID 175369359
CID 175369371
CID 175369371
CID 62969094
CID 62969094
CID 64386225
CID 64386225
CID 79547289
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CID 83058506
CID 83058506

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide (CID 59724697) is N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide is COC(CNS(=O)(=O)C(F)(F)F)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AVBIYYDCQFBZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO4S/c1-12-4(13-2)3-9-14(10,11)5(6,7)8/h4,9H,3H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide?
N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide has a molecular weight of 237.20 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 59724697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).