methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate

C9H8ClNO6S — CID 23274961

IUPACmethyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO6S/c1-17-9(12)5-18(15,16)8-3-2-6(11(13)14)4-7(8)10/h2-4H,5H2,1H3
InChIKeyNAJQKGZPSPOEPV-UHFFFAOYSA-N
MW293.68 g/mol
LogP1.19
Rot. Bonds4

About methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate

methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate (PubChem CID 23274961) has the molecular formula C9H8ClNO6S and a molecular weight of 293.68 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
PubChem CID23274961
Molecular FormulaC9H8ClNO6S
Molecular Weight293.68 g/mol
Exact Mass292.98
IUPAC Namemethyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H8ClNO6S/c1-17-9(12)5-18(15,16)8-3-2-6(11(13)14)4-7(8)10/h2-4H,5H2,1H3
InChIKeyNAJQKGZPSPOEPV-UHFFFAOYSA-N
XLogP1.19
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

1-(3-chloro-4-fluorophenyl)-2-(2-chloro-4-nitrophenyl)sulfonylethanone
CID 10739240
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-hydroxypropanoate
CID 103946902
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
3-[(2-chloro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936862
sodium;2-chloro-4-nitrobenzenesulfonic acid;hydride
CID 173278342
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzenesulfonamide
CID 115698751
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
(2S)-2-[(2-chloro-4-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 28542226

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate?
The IUPAC name of methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate (CID 23274961) is methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate?
The canonical SMILES for methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate?
The InChIKey is NAJQKGZPSPOEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO6S/c1-17-9(12)5-18(15,16)8-3-2-6(11(13)14)4-7(8)10/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate?
methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate has a molecular weight of 293.68 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-nitrophenyl)sulfonylacetate is sourced from PubChem (CID 23274961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).