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

C16H15NO7S2 — CID 1189521

IUPACbenzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
SMILESCS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7S2/c1-26(22,23)13-7-8-15(14(9-13)17(19)20)25(21)11-16(18)24-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyHOPVGZYLIFZCOP-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.85
Rot. Bonds7

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

benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate (PubChem CID 1189521) has the molecular formula C16H15NO7S2 and a molecular weight of 397.43 g/mol. Its IUPAC name is benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
PubChem CID1189521
Molecular FormulaC16H15NO7S2
Molecular Weight397.43 g/mol
Exact Mass397.03
IUPAC Namebenzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate
SMILESCS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO7S2/c1-26(22,23)13-7-8-15(14(9-13)17(19)20)25(21)11-16(18)24-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKeyHOPVGZYLIFZCOP-UHFFFAOYSA-N
XLogP1.85
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.85
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The IUPAC name of benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate (CID 1189521) is benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate.
What is the SMILES notation for benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The canonical SMILES for benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate is CS(=O)(=O)c1ccc(S(=O)CC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
The InChIKey is HOPVGZYLIFZCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7S2/c1-26(22,23)13-7-8-15(14(9-13)17(19)20)25(21)11-16(18)24-10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3.
What are the key properties of benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate?
benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate has a molecular weight of 397.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methylsulfonyl-2-nitrophenyl)sulfinylacetate is sourced from PubChem (CID 1189521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).