2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

C9H16F3NO5S — CID 54876265

IUPAC2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H16F3NO5S/c1-2-18-5-3-4-13(7-9(10,11)12)19(16,17)6-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyIXDPRZUBNBLIFG-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.69
Rot. Bonds9

About 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid

2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (PubChem CID 54876265) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
PubChem CID54876265
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid
SMILESCCOCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O
InChIInChI=1S/C9H16F3NO5S/c1-2-18-5-3-4-13(7-9(10,11)12)19(16,17)6-8(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyIXDPRZUBNBLIFG-UHFFFAOYSA-N
XLogP0.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid (CID 54876265) is 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is CCOCCCN(CC(F)(F)F)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
The InChIKey is IXDPRZUBNBLIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-2-18-5-3-4-13(7-9(10,11)12)19(16,17)6-8(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid?
2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid has a molecular weight of 307.29 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 2-[3-ethoxypropyl(2,2,2-trifluoroethyl)sulfamoyl]acetic acid is sourced from PubChem (CID 54876265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).