(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

C19H11ClF3NO5S — CID 5261896

IUPAC(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc2ccccc2c1Cl
InChIInChI=1S/C19H11ClF3NO5S/c20-18-13-4-2-1-3-11(13)5-7-15(18)29-17(25)10-30(28)16-8-6-12(19(21,22)23)9-14(16)24(26)27/h1-9H,10H2
InChIKeyUJQGCKWYBCMNLE-UHFFFAOYSA-N
MW457.81 g/mol
LogP5.13
Rot. Bonds5

About (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate

(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (PubChem CID 5261896) has the molecular formula C19H11ClF3NO5S and a molecular weight of 457.81 g/mol. Its IUPAC name is (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.

Molecular Properties

Compound Name(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
PubChem CID5261896
Molecular FormulaC19H11ClF3NO5S
Molecular Weight457.81 g/mol
Exact Mass457.00
IUPAC Name(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
SMILESO=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc2ccccc2c1Cl
InChIInChI=1S/C19H11ClF3NO5S/c20-18-13-4-2-1-3-11(13)5-7-15(18)29-17(25)10-30(28)16-8-6-12(19(21,22)23)9-14(16)24(26)27/h1-9H,10H2
InChIKeyUJQGCKWYBCMNLE-UHFFFAOYSA-N
XLogP5.13
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 55.13
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

ethyl 2-[2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetyl]oxybenzoate
CID 42228191
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
2,2,3,3,4,4,5,5-octafluoropentyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 3553907
cyclohexyl 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40739651
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261830
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095

Frequently Asked Questions

What is the IUPAC name of (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The IUPAC name of (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate (CID 5261896) is (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate.
What is the SMILES notation for (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The canonical SMILES for (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is O=C(CS(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc2ccccc2c1Cl.
What is the InChIKey of (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
The InChIKey is UJQGCKWYBCMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3NO5S/c20-18-13-4-2-1-3-11(13)5-7-15(18)29-17(25)10-30(28)16-8-6-12(19(21,22)23)9-14(16)24(26)27/h1-9H,10H2.
What are the key properties of (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate?
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate has a molecular weight of 457.81 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate is sourced from PubChem (CID 5261896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).