dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium

C9H13F3NO4S+ — CID 146629366

IUPACdimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium
SMILESC#CC[N+](C)(C)CCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3NO4S/c1-4-5-13(2,3)6-7-18(15,16)17-8(14)9(10,11)12/h1H,5-7H2,2-3H3/q+1
InChIKeyAPKOYZJPDLVRJE-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.13
Rot. Bonds5

About dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium

dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium (PubChem CID 146629366) has the molecular formula C9H13F3NO4S+ and a molecular weight of 288.27 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium
PubChem CID146629366
Molecular FormulaC9H13F3NO4S+
Molecular Weight288.27 g/mol
Exact Mass288.05
IUPAC Namedimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium
SMILESC#CC[N+](C)(C)CCS(=O)(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3NO4S/c1-4-5-13(2,3)6-7-18(15,16)17-8(14)9(10,11)12/h1H,5-7H2,2-3H3/q+1
InChIKeyAPKOYZJPDLVRJE-UHFFFAOYSA-N
XLogP0.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium?
The IUPAC name of dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium (CID 146629366) is dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium.
What is the SMILES notation for dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium?
The canonical SMILES for dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium is C#CC[N+](C)(C)CCS(=O)(=O)OC(=O)C(F)(F)F.
What is the InChIKey of dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium?
The InChIKey is APKOYZJPDLVRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3NO4S/c1-4-5-13(2,3)6-7-18(15,16)17-8(14)9(10,11)12/h1H,5-7H2,2-3H3/q+1.
What are the key properties of dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium?
dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium has a molecular weight of 288.27 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium is sourced from PubChem (CID 146629366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).