ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

C10H12F5NO2S — CID 102205687

IUPACethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N
InChIInChI=1S/C10H12F5NO2S/c1-2-18-10(17)6-7-5-8(3-4-9(7)16)19(11,12,13,14)15/h3-5H,2,6,16H2,1H3
InChIKeyVQQSUGNECCXPPN-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.03
Rot. Bonds4

About ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate

ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (PubChem CID 102205687) has the molecular formula C10H12F5NO2S and a molecular weight of 305.27 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
PubChem CID102205687
Molecular FormulaC10H12F5NO2S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Nameethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N
InChIInChI=1S/C10H12F5NO2S/c1-2-18-10(17)6-7-5-8(3-4-9(7)16)19(11,12,13,14)15/h3-5H,2,6,16H2,1H3
InChIKeyVQQSUGNECCXPPN-UHFFFAOYSA-N
XLogP4.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate (CID 102205687) is ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N.
What is the InChIKey of ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
The InChIKey is VQQSUGNECCXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5NO2S/c1-2-18-10(17)6-7-5-8(3-4-9(7)16)19(11,12,13,14)15/h3-5H,2,6,16H2,1H3.
What are the key properties of ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate?
ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate has a molecular weight of 305.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate is sourced from PubChem (CID 102205687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).