methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

C9H7ClF5NO4S — CID 53343876

IUPACmethyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCOC(=O)C(Cl)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF5NO4S/c1-20-9(17)8(10)6-4-5(21(11,12,13,14)15)2-3-7(6)16(18)19/h2-4,8H,1H3
InChIKeyOJJKAWSEGFSOAA-UHFFFAOYSA-N
MW355.67 g/mol
LogP4.71
Rot. Bonds4

About methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (PubChem CID 53343876) has the molecular formula C9H7ClF5NO4S and a molecular weight of 355.67 g/mol. Its IUPAC name is methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
PubChem CID53343876
Molecular FormulaC9H7ClF5NO4S
Molecular Weight355.67 g/mol
Exact Mass354.97
IUPAC Namemethyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCOC(=O)C(Cl)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClF5NO4S/c1-20-9(17)8(10)6-4-5(21(11,12,13,14)15)2-3-7(6)16(18)19/h2-4,8H,1H3
InChIKeyOJJKAWSEGFSOAA-UHFFFAOYSA-N
XLogP4.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.67
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (CID 53343876) is methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is COC(=O)C(Cl)c1cc(S(F)(F)(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The InChIKey is OJJKAWSEGFSOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF5NO4S/c1-20-9(17)8(10)6-4-5(21(11,12,13,14)15)2-3-7(6)16(18)19/h2-4,8H,1H3.
What are the key properties of methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate has a molecular weight of 355.67 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is sourced from PubChem (CID 53343876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).