cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate

C15H16F3NO5S — CID 40739651

IUPACcyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2/t25-/m1/s1
InChIKeyGZIGOCVYJRDTMZ-RUZDIDTESA-N
MW379.36 g/mol
LogP3.60
Rot. Bonds5

About cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate

cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (PubChem CID 40739651) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
PubChem CID40739651
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Namecyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2/t25-/m1/s1
InChIKeyGZIGOCVYJRDTMZ-RUZDIDTESA-N
XLogP3.60
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.60
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

(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
3-methylbutyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553905
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
N,N-diethyl-6-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylhexan-1-amine
CID 19779481
[(1R)-2-oxocyclohexyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148784

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The IUPAC name of cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (CID 40739651) is cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.
What is the SMILES notation for cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The canonical SMILES for cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is O=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The InChIKey is GZIGOCVYJRDTMZ-RUZDIDTESA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)10-6-7-13(12(8-10)19(21)22)25(23)9-14(20)24-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2/t25-/m1/s1.
What are the key properties of cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate has a molecular weight of 379.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is sourced from PubChem (CID 40739651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).