2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid

C7H10F3NO6S2 — CID 54925507

IUPAC2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO6S2/c8-7(9,10)19(16,17)11(3-6(12)13)5-1-2-18(14,15)4-5/h5H,1-4H2,(H,12,13)
InChIKeyGDSOFKGDAUCYQI-UHFFFAOYSA-N
MW325.29 g/mol
LogP-0.59
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid (PubChem CID 54925507) has the molecular formula C7H10F3NO6S2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
PubChem CID54925507
Molecular FormulaC7H10F3NO6S2
Molecular Weight325.29 g/mol
Exact Mass324.99
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
SMILESO=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H10F3NO6S2/c8-7(9,10)19(16,17)11(3-6(12)13)5-1-2-18(14,15)4-5/h5H,1-4H2,(H,12,13)
InChIKeyGDSOFKGDAUCYQI-UHFFFAOYSA-N
XLogP-0.59
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-ethylsulfonylamino]acetic acid
CID 60675324
2-[cyclopentylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 105360727
2-[cyclopentyl(trifluoromethylsulfonyl)amino]acetic acid
CID 60828301
2-[butylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54918049
2-[(1,1-dioxothiolan-3-yl)-piperidin-1-ylsulfonylamino]acetic acid
CID 60829293
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(1,1-dioxothiolan-3-yl)-(2-ethoxy-2-oxoethyl)sulfonylamino]acetic acid
CID 61456599
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethylsulfamoyl)amino]acetic acid
CID 114814426
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazol-4-ylsulfonyl)amino]acetic acid
CID 60916766
2-[[(3R)-1,1-dioxothiolan-3-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 129360384
2-[2,2-dimethylpropanoyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60844672
2-[(1,1-dioxothian-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266190

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid (CID 54925507) is 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid is O=C(O)CN(C1CCS(=O)(=O)C1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid?
The InChIKey is GDSOFKGDAUCYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO6S2/c8-7(9,10)19(16,17)11(3-6(12)13)5-1-2-18(14,15)4-5/h5H,1-4H2,(H,12,13).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid has a molecular weight of 325.29 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid is sourced from PubChem (CID 54925507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).