3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid

C9H10F3NO4S2 — CID 79793518

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO4S2/c1-5-3-4-6(18-5)19(16,17)13-8(2,7(14)15)9(10,11)12/h3-4,13H,1-2H3,(H,14,15)
InChIKeyLTGBKQMWLPAQNI-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.74
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid (PubChem CID 79793518) has the molecular formula C9H10F3NO4S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
PubChem CID79793518
Molecular FormulaC9H10F3NO4S2
Molecular Weight317.31 g/mol
Exact Mass317.00
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO4S2/c1-5-3-4-6(18-5)19(16,17)13-8(2,7(14)15)9(10,11)12/h3-4,13H,1-2H3,(H,14,15)
InChIKeyLTGBKQMWLPAQNI-UHFFFAOYSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid (CID 79793518) is 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(C)(C(=O)O)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
The InChIKey is LTGBKQMWLPAQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO4S2/c1-5-3-4-6(18-5)19(16,17)13-8(2,7(14)15)9(10,11)12/h3-4,13H,1-2H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid has a molecular weight of 317.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-methylthiophen-2-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 79793518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).