2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C8H12F3NO6S2 — CID 79793416

IUPAC2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S2/c1-7(6(13)14,8(9,10)11)12-20(17,18)5-2-3-19(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeyUTZUQRMGJBQLIM-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.50
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793416) has the molecular formula C8H12F3NO6S2 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793416
Molecular FormulaC8H12F3NO6S2
Molecular Weight339.31 g/mol
Exact Mass339.01
IUPAC Name2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO6S2/c1-7(6(13)14,8(9,10)11)12-20(17,18)5-2-3-19(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeyUTZUQRMGJBQLIM-UHFFFAOYSA-N
XLogP-0.50
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 61688981
CID 61688981
CID 61689024
CID 61689024
CID 79790470
CID 79790470
CID 79791652
CID 79791652
CID 79792039
CID 79792039
CID 79792170
CID 79792170
CID 79792582
CID 79792582
CID 79792998
CID 79792998
CID 79793102
CID 79793102
CID 79793520
CID 79793520
CID 83068400
CID 83068400
CID 83068479
CID 83068479

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793416) is 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)C1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UTZUQRMGJBQLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO6S2/c1-7(6(13)14,8(9,10)11)12-20(17,18)5-2-3-19(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 339.31 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).