(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate

C16H15NO5S — CID 11864022

IUPAC(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
SMILESCc1ccc(C)c(OC(=O)C[S@@](=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5S/c1-11-7-8-12(2)14(9-11)22-16(18)10-23(21)15-6-4-3-5-13(15)17(19)20/h3-9H,10H2,1-2H3/t23-/m1/s1
InChIKeyMHGVIMPHYXCORW-HSZRJFAPSA-N
MW333.37 g/mol
LogP2.92
Rot. Bonds5

About (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate

(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate (PubChem CID 11864022) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
PubChem CID11864022
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
SMILESCc1ccc(C)c(OC(=O)C[S@@](=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5S/c1-11-7-8-12(2)14(9-11)22-16(18)10-23(21)15-6-4-3-5-13(15)17(19)20/h3-9H,10H2,1-2H3/t23-/m1/s1
InChIKeyMHGVIMPHYXCORW-HSZRJFAPSA-N
XLogP2.92
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.92
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

phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
ethyl 2-[2-[(S)-(2-nitrophenyl)sulfinyl]acetyl]oxybenzoate
CID 11890857
(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
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-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918508
tert-butyl 3-(2-nitrophenyl)sulfinylpropanoate
CID 116662494
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
CID 5261853

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate?
The IUPAC name of (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate (CID 11864022) is (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate?
The canonical SMILES for (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate is Cc1ccc(C)c(OC(=O)C[S@@](=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate?
The InChIKey is MHGVIMPHYXCORW-HSZRJFAPSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-11-7-8-12(2)14(9-11)22-16(18)10-23(21)15-6-4-3-5-13(15)17(19)20/h3-9H,10H2,1-2H3/t23-/m1/s1.
What are the key properties of (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate?
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate has a molecular weight of 333.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate is sourced from PubChem (CID 11864022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).