4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid

C8H12F3NO6S — CID 69436993

IUPAC4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1(C(=O)O)CCS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO4S.C2HF3O2/c7-6(5(8)9)1-3-12(10,11)4-2-6;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9);(H,6,7)
InChIKeyLWMMSDLVLWGIIZ-UHFFFAOYSA-N
MW307.25 g/mol
LogP-0.39
Rot. Bonds1

About 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid

4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69436993) has the molecular formula C8H12F3NO6S and a molecular weight of 307.25 g/mol. Its IUPAC name is 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69436993
Molecular FormulaC8H12F3NO6S
Molecular Weight307.25 g/mol
Exact Mass307.03
IUPAC Name4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNC1(C(=O)O)CCS(=O)(=O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO4S.C2HF3O2/c7-6(5(8)9)1-3-12(10,11)4-2-6;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9);(H,6,7)
InChIKeyLWMMSDLVLWGIIZ-UHFFFAOYSA-N
XLogP-0.39
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69436993) is 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid is NC1(C(=O)O)CCS(=O)(=O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LWMMSDLVLWGIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.C2HF3O2/c7-6(5(8)9)1-3-12(10,11)4-2-6;3-2(4,5)1(6)7/h1-4,7H2,(H,8,9);(H,6,7).
What are the key properties of 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 307.25 g/mol, XLogP of -0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,1-dioxothiane-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69436993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).