3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid

C11H9F6NO5S — CID 91153760

IUPAC3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid
SMILESO=C(O)C(O)C(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F6NO5S/c12-10(13,14)8(7(19)9(20)21)18(11(15,16)17)24(22,23)6-4-2-1-3-5-6/h1-5,7-8,19H,(H,20,21)
InChIKeyZLMRUMIZZBSAST-UHFFFAOYSA-N
MW381.25 g/mol
LogP1.57
Rot. Bonds5

About 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid

3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid (PubChem CID 91153760) has the molecular formula C11H9F6NO5S and a molecular weight of 381.25 g/mol. Its IUPAC name is 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid
PubChem CID91153760
Molecular FormulaC11H9F6NO5S
Molecular Weight381.25 g/mol
Exact Mass381.01
IUPAC Name3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid
SMILESO=C(O)C(O)C(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F6NO5S/c12-10(13,14)8(7(19)9(20)21)18(11(15,16)17)24(22,23)6-4-2-1-3-5-6/h1-5,7-8,19H,(H,20,21)
InChIKeyZLMRUMIZZBSAST-UHFFFAOYSA-N
XLogP1.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid?
The IUPAC name of 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid (CID 91153760) is 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid.
What is the SMILES notation for 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid?
The canonical SMILES for 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid is O=C(O)C(O)C(N(C(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid?
The InChIKey is ZLMRUMIZZBSAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO5S/c12-10(13,14)8(7(19)9(20)21)18(11(15,16)17)24(22,23)6-4-2-1-3-5-6/h1-5,7-8,19H,(H,20,21).
What are the key properties of 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid?
3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid has a molecular weight of 381.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(trifluoromethyl)amino]-4,4,4-trifluoro-2-hydroxybutanoic acid is sourced from PubChem (CID 91153760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).