methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate

C9H7ClFNO4S — CID 11300455

IUPACmethyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-7(12(14)15)6(11)2-5(8)10/h2-3H,4H2,1H3
InChIKeyWDOJWEPWEDHTOY-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.65
Rot. Bonds4

About methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate

methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate (PubChem CID 11300455) has the molecular formula C9H7ClFNO4S and a molecular weight of 279.68 g/mol. Its IUPAC name is methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate
PubChem CID11300455
Molecular FormulaC9H7ClFNO4S
Molecular Weight279.68 g/mol
Exact Mass278.98
IUPAC Namemethyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-7(12(14)15)6(11)2-5(8)10/h2-3H,4H2,1H3
InChIKeyWDOJWEPWEDHTOY-UHFFFAOYSA-N
XLogP2.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.65
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-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate (CID 11300455) is methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate is COC(=O)CSc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate?
The InChIKey is WDOJWEPWEDHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO4S/c1-16-9(13)4-17-8-3-7(12(14)15)6(11)2-5(8)10/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate?
methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate has a molecular weight of 279.68 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-4-fluoro-5-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 11300455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).