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

C21H20F3NO5S — CID 40657256

IUPAC(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H20F3NO5S/c22-21(23,24)16-8-11-19(18(12-16)25(27)28)31(29)13-20(26)30-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2/t31-/m1/s1
InChIKeyYFJGNVHKQACPKX-WJOKGBTCSA-N
MW455.45 g/mol
LogP5.37
Rot. Bonds6

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

(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (PubChem CID 40657256) has the molecular formula C21H20F3NO5S and a molecular weight of 455.45 g/mol. Its IUPAC name is (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
PubChem CID40657256
Molecular FormulaC21H20F3NO5S
Molecular Weight455.45 g/mol
Exact Mass455.10
IUPAC Name(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C21H20F3NO5S/c22-21(23,24)16-8-11-19(18(12-16)25(27)28)31(29)13-20(26)30-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2/t31-/m1/s1
InChIKeyYFJGNVHKQACPKX-WJOKGBTCSA-N
XLogP5.37
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 55.37
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
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
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
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
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095
bis(4-cyclohexylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 166005175
1-cyclopentyl-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54035574

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The IUPAC name of (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate (CID 40657256) is (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate.
What is the SMILES notation for (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The canonical SMILES for (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is O=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(C2CCCCC2)cc1.
What is the InChIKey of (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
The InChIKey is YFJGNVHKQACPKX-WJOKGBTCSA-N. The full InChI is InChI=1S/C21H20F3NO5S/c22-21(23,24)16-8-11-19(18(12-16)25(27)28)31(29)13-20(26)30-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h6-12,14H,1-5,13H2/t31-/m1/s1.
What are the key properties of (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate?
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate has a molecular weight of 455.45 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate is sourced from PubChem (CID 40657256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).