2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

C9H16F3NO5S — CID 83068614

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

About 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid

2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (PubChem CID 83068614) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
PubChem CID83068614
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Name2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-18-5-4-13(7-8(14)15)19(16,17)6-2-3-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyLAXFFTPJQZMBDC-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid (CID 83068614) is 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is COCCN(CC(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
The InChIKey is LAXFFTPJQZMBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-18-5-4-13(7-8(14)15)19(16,17)6-2-3-9(10,11)12/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid?
2-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]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-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]acetic acid is sourced from PubChem (CID 83068614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).