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

C9H8ClNO5S — CID 15013416

IUPACmethyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO5S/c1-16-9(12)5-17(15)8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3
InChIKeyCZKHUAHJCRABNU-UHFFFAOYSA-N
MW277.69 g/mol
LogP1.53
Rot. Bonds4

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

methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate (PubChem CID 15013416) has the molecular formula C9H8ClNO5S and a molecular weight of 277.69 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate
PubChem CID15013416
Molecular FormulaC9H8ClNO5S
Molecular Weight277.69 g/mol
Exact Mass276.98
IUPAC Namemethyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate
SMILESCOC(=O)CS(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClNO5S/c1-16-9(12)5-17(15)8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3
InChIKeyCZKHUAHJCRABNU-UHFFFAOYSA-N
XLogP1.53
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 51.53
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate?
The IUPAC name of methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate (CID 15013416) is methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate.
What is the SMILES notation for methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate?
The canonical SMILES for methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate is COC(=O)CS(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate?
The InChIKey is CZKHUAHJCRABNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO5S/c1-16-9(12)5-17(15)8-3-2-6(10)4-7(8)11(13)14/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate?
methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate has a molecular weight of 277.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-nitrophenyl)sulfinylacetate is sourced from PubChem (CID 15013416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).