2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid

C9H6F3NO7S2 — CID 11863376

IUPAC2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO7S2/c10-9(11,12)22(19,20)5-1-2-7(6(3-5)13(16)17)21(18)4-8(14)15/h1-3H,4H2,(H,14,15)/t21-/m0/s1
InChIKeyGFHDEMKWKGPIEW-NRFANRHFSA-N
MW361.28 g/mol
LogP1.08
Rot. Bonds5

About 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid

2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid (PubChem CID 11863376) has the molecular formula C9H6F3NO7S2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid.

Molecular Properties

Compound Name2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
PubChem CID11863376
Molecular FormulaC9H6F3NO7S2
Molecular Weight361.28 g/mol
Exact Mass360.95
IUPAC Name2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
SMILESO=C(O)C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6F3NO7S2/c10-9(11,12)22(19,20)5-1-2-7(6(3-5)13(16)17)21(18)4-8(14)15/h1-3H,4H2,(H,14,15)/t21-/m0/s1
InChIKeyGFHDEMKWKGPIEW-NRFANRHFSA-N
XLogP1.08
TPSA131.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylethanone
CID 21209834
2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 11918436
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
2-[(S)-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfinyl]acetic acid
CID 11915942
N-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfinyl)-2-nitrophenyl]sulfinylacetamide
CID 21209936
N-(3-acetamidophenyl)-2-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-2-nitrophenyl]sulfinylacetamide
CID 21209883
2,6-dinitro-4-(trifluoromethylsulfonyl)phenol
CID 15607727
2-nitro-1-[[2-nitro-4-(trifluoromethylsulfonyl)phenyl]disulfanyl]-4-(trifluoromethylsulfonyl)benzene
CID 158309077
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853
(4-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid?
The IUPAC name of 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid (CID 11863376) is 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid.
What is the SMILES notation for 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid?
The canonical SMILES for 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid is O=C(O)C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid?
The InChIKey is GFHDEMKWKGPIEW-NRFANRHFSA-N. The full InChI is InChI=1S/C9H6F3NO7S2/c10-9(11,12)22(19,20)5-1-2-7(6(3-5)13(16)17)21(18)4-8(14)15/h1-3H,4H2,(H,14,15)/t21-/m0/s1.
What are the key properties of 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid?
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid has a molecular weight of 361.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid is sourced from PubChem (CID 11863376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).