[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate

C13H14F3NO5S — CID 11888638

IUPAC[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESCC[C@H](C)OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO5S/c1-3-8(2)22-12(18)7-23(21)11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-,23-/m0/s1
InChIKeyOAAVJFJEPUJPHV-FHOATMSYSA-N
MW353.32 g/mol
LogP3.06
Rot. Bonds6

About [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate

[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (PubChem CID 11888638) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
PubChem CID11888638
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESCC[C@H](C)OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14F3NO5S/c1-3-8(2)22-12(18)7-23(21)11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-,23-/m0/s1
InChIKeyOAAVJFJEPUJPHV-FHOATMSYSA-N
XLogP3.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
methyl 2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-nitrophenyl]sulfinylacetate
CID 3422014
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
CID 19779481
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The IUPAC name of [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (CID 11888638) is [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is CC[C@H](C)OC(=O)C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The InChIKey is OAAVJFJEPUJPHV-FHOATMSYSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-3-8(2)22-12(18)7-23(21)11-5-4-9(13(14,15)16)6-10(11)17(19)20/h4-6,8H,3,7H2,1-2H3/t8-,23-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate has a molecular weight of 353.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is sourced from PubChem (CID 11888638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).