carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium

C9H15F5NO5S+ — CID 130266788

IUPACcarboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium
SMILESC[N+](C)(CCOS(=O)(=O)C(F)(F)C(F)(F)CF)CC(=O)O
InChIInChI=1S/C9H14F5NO5S/c1-15(2,5-7(16)17)3-4-20-21(18,19)9(13,14)8(11,12)6-10/h3-6H2,1-2H3/p+1
InChIKeyZXOMWDMDQJTEDP-UHFFFAOYSA-O
MW344.28 g/mol
LogP0.69
Rot. Bonds9

About carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium

carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium (PubChem CID 130266788) has the molecular formula C9H15F5NO5S+ and a molecular weight of 344.28 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium
PubChem CID130266788
Molecular FormulaC9H15F5NO5S+
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Namecarboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium
SMILESC[N+](C)(CCOS(=O)(=O)C(F)(F)C(F)(F)CF)CC(=O)O
InChIInChI=1S/C9H14F5NO5S/c1-15(2,5-7(16)17)3-4-20-21(18,19)9(13,14)8(11,12)6-10/h3-6H2,1-2H3/p+1
InChIKeyZXOMWDMDQJTEDP-UHFFFAOYSA-O
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium (CID 130266788) is carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium is C[N+](C)(CCOS(=O)(=O)C(F)(F)C(F)(F)CF)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium?
The InChIKey is ZXOMWDMDQJTEDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14F5NO5S/c1-15(2,5-7(16)17)3-4-20-21(18,19)9(13,14)8(11,12)6-10/h3-6H2,1-2H3/p+1.
What are the key properties of carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium?
carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium has a molecular weight of 344.28 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2-(1,1,2,2,3-pentafluoropropylsulfonyloxy)ethyl]azanium is sourced from PubChem (CID 130266788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).