2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H14F3NO6S2 — CID 79790470

IUPAC2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO6S2/c1-8(7(14)15,9(10,11)12)13-21(18,19)6-2-4-20(16,17)5-3-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGDIMDBDITLVMDW-UHFFFAOYSA-N
MW353.34 g/mol
LogP-0.11
Rot. Bonds4

About 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790470) has the molecular formula C9H14F3NO6S2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790470
Molecular FormulaC9H14F3NO6S2
Molecular Weight353.34 g/mol
Exact Mass353.02
IUPAC Name2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NS(=O)(=O)C1CCS(=O)(=O)CC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H14F3NO6S2/c1-8(7(14)15,9(10,11)12)13-21(18,19)6-2-4-20(16,17)5-3-6/h6,13H,2-5H2,1H3,(H,14,15)
InChIKeyGDIMDBDITLVMDW-UHFFFAOYSA-N
XLogP-0.11
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

4-Aminotetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide trifluoroacetate
CID 69436993
3,3,3-Trifluoro-2-methyl-2-(2-methylsulfonylethylsulfonylamino)propanoic acid
CID 79792039
2-(Cyclohexylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79792486
2-(Butylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793102
2-[(1,1-Dioxothiolan-3-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793416
2-Methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
CID 83068400
3-(4,4,4-Trifluorobutylsulfonylamino)thiolane-3-carboxylic acid
CID 83068767
2-(Cyclopentylsulfonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 113707512
2-[(1,1-Dioxothiolan-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 61263407
2-[(1,1-Dioxothian-4-yl)sulfonylamino]-2-methylpropanoic acid
CID 62085479
2-[(1,1-Dioxothian-4-yl)sulfonylamino]-2-methylbutanoic acid
CID 79793515
2-[(1,1-Dioxothian-4-yl)sulfonylamino]-2-ethylbutanoic acid
CID 79806557

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790470) is 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NS(=O)(=O)C1CCS(=O)(=O)CC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is GDIMDBDITLVMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO6S2/c1-8(7(14)15,9(10,11)12)13-21(18,19)6-2-4-20(16,17)5-3-6/h6,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 353.34 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).