dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate

C9H14F3NO5S — CID 159827090

IUPACdimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate
SMILESC#CC[N+](C)(C)CCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO3S.C2HF3O2/c1-4-5-8(2,3)6-7-12(9,10)11;3-2(4,5)1(6)7/h1H,5-7H2,2-3H3;(H,6,7)
InChIKeyRWTMELARGHEZFK-UHFFFAOYSA-N
MW305.27 g/mol
LogP-1.12
Rot. Bonds4

About dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate

dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate (PubChem CID 159827090) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate
PubChem CID159827090
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Namedimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate
SMILESC#CC[N+](C)(C)CCS(=O)(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H13NO3S.C2HF3O2/c1-4-5-8(2,3)6-7-12(9,10)11;3-2(4,5)1(6)7/h1H,5-7H2,2-3H3;(H,6,7)
InChIKeyRWTMELARGHEZFK-UHFFFAOYSA-N
XLogP-1.12
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Triethyl(4-sulfobutyl)azanium;2,2,2-trifluoroacetate
CID 87059919
2,2,2-Trifluoroacetate;trimethyl(4-sulfobutyl)azanium
CID 87060018
2,2,2-Trifluoroacetate;trimethyl(3-sulfopropyl)azanium
CID 87060040
Dimethyl-prop-2-ynyl-[2-(2,2,2-trifluoroacetyl)oxysulfonylethyl]azanium
CID 146629366

Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate (CID 159827090) is dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate is C#CC[N+](C)(C)CCS(=O)(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is RWTMELARGHEZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S.C2HF3O2/c1-4-5-8(2,3)6-7-12(9,10)11;3-2(4,5)1(6)7/h1H,5-7H2,2-3H3;(H,6,7).
What are the key properties of dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate?
dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 305.27 g/mol, XLogP of -1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-ynyl-(2-sulfoethyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 159827090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).