(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate

C15H12N2O9S2 — CID 5261853

IUPAC(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
SMILESCS(=O)(=O)c1ccc(S(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O9S2/c1-28(24,25)12-6-7-14(13(8-12)17(21)22)27(23)9-15(18)26-11-4-2-10(3-5-11)16(19)20/h2-8H,9H2,1H3
InChIKeyFTOBLEMHEPBKJW-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.62
Rot. Bonds7

About (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate

(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate (PubChem CID 5261853) has the molecular formula C15H12N2O9S2 and a molecular weight of 428.40 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
PubChem CID5261853
Molecular FormulaC15H12N2O9S2
Molecular Weight428.40 g/mol
Exact Mass428.00
IUPAC Name(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
SMILESCS(=O)(=O)c1ccc(S(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O9S2/c1-28(24,25)12-6-7-14(13(8-12)17(21)22)27(23)9-15(18)26-11-4-2-10(3-5-11)16(19)20/h2-8H,9H2,1H3
InChIKeyFTOBLEMHEPBKJW-UHFFFAOYSA-N
XLogP1.62
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-chlorophenyl) 2-[(R)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601095
(5-methyl-2-propan-2-ylphenyl) 2-[(S)-(4-methylsulfonyl-2-nitrophenyl)sulfinyl]acetate
CID 40601097
(4-acetylphenyl) 2-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinylacetate
CID 5261912
phenyl 2-[(R)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetate
CID 40588459
(2,6-ditert-butylphenyl) 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261832
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
2-ethoxyethyl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 3549748
(4-cyclohexylphenyl) 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 40657256
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376
quinolin-8-yl 2-(2,4-dinitrophenyl)sulfinylacetate
CID 5261830
(2,5-dimethylphenyl) 2-[(R)-(2-nitrophenyl)sulfinyl]acetate
CID 11864022
CID 174317395
CID 174317395

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The IUPAC name of (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate (CID 5261853) is (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate.
What is the SMILES notation for (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The canonical SMILES for (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate is CS(=O)(=O)c1ccc(S(=O)CC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The InChIKey is FTOBLEMHEPBKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O9S2/c1-28(24,25)12-6-7-14(13(8-12)17(21)22)27(23)9-15(18)26-11-4-2-10(3-5-11)16(19)20/h2-8H,9H2,1H3.
What are the key properties of (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
(4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate has a molecular weight of 428.40 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate is sourced from PubChem (CID 5261853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).