ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate

C10H10F5NO4S — CID 71669199

IUPACethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F5NO4S/c1-2-20-10(17)5-7-3-4-8(6-9(7)16(18)19)21(11,12,13,14)15/h3-4,6H,2,5H2,1H3
InChIKeyIRDFTCACCYBTCA-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate

ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate (PubChem CID 71669199) has the molecular formula C10H10F5NO4S and a molecular weight of 335.25 g/mol. Its IUPAC name is ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate
PubChem CID71669199
Molecular FormulaC10H10F5NO4S
Molecular Weight335.25 g/mol
Exact Mass335.03
IUPAC Nameethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10F5NO4S/c1-2-20-10(17)5-7-3-4-8(6-9(7)16(18)19)21(11,12,13,14)15/h3-4,6H,2,5H2,1H3
InChIKeyIRDFTCACCYBTCA-UHFFFAOYSA-N
XLogP4.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate (CID 71669199) is ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The InChIKey is IRDFTCACCYBTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NO4S/c1-2-20-10(17)5-7-3-4-8(6-9(7)16(18)19)21(11,12,13,14)15/h3-4,6H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate has a molecular weight of 335.25 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]acetate is sourced from PubChem (CID 71669199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).