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

C15H10F3NO7S2 — CID 40588459

IUPACphenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1
InChIInChI=1S/C15H10F3NO7S2/c16-15(17,18)28(24,25)11-6-7-13(12(8-11)19(21)22)27(23)9-14(20)26-10-4-2-1-3-5-10/h1-8H,9H2/t27-/m1/s1
InChIKeyBJVABOYNAUGCIK-HHHXNRCGSA-N
MW437.37 g/mol
LogP2.60
Rot. Bonds6

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

phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate (PubChem CID 40588459) has the molecular formula C15H10F3NO7S2 and a molecular weight of 437.37 g/mol. Its IUPAC name is phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate.

Molecular Properties

Compound Namephenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
PubChem CID40588459
Molecular FormulaC15H10F3NO7S2
Molecular Weight437.37 g/mol
Exact Mass436.99
IUPAC Namephenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
SMILESO=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1
InChIInChI=1S/C15H10F3NO7S2/c16-15(17,18)28(24,25)11-6-7-13(12(8-11)19(21)22)27(23)9-14(20)26-10-4-2-1-3-5-10/h1-8H,9H2/t27-/m1/s1
InChIKeyBJVABOYNAUGCIK-HHHXNRCGSA-N
XLogP2.60
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
(1-chloronaphthalen-2-yl) 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfinylacetate
CID 5261896
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601097
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate?
The IUPAC name of phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate (CID 40588459) is phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate.
What is the SMILES notation for phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate?
The canonical SMILES for phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate is O=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])Oc1ccccc1.
What is the InChIKey of phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate?
The InChIKey is BJVABOYNAUGCIK-HHHXNRCGSA-N. The full InChI is InChI=1S/C15H10F3NO7S2/c16-15(17,18)28(24,25)11-6-7-13(12(8-11)19(21)22)27(23)9-14(20)26-10-4-2-1-3-5-10/h1-8H,9H2/t27-/m1/s1.
What are the key properties of phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate?
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate has a molecular weight of 437.37 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate is sourced from PubChem (CID 40588459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).