ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate

C13H12F5NO4S — CID 91898809

IUPACethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H12F5NO4S/c1-2-22-13(21)11-10(20)7-23-12(11)19-8-3-5-9(6-4-8)24(14,15,16,17)18/h3-7,19-20H,2H2,1H3
InChIKeyICDQGJJKHCFCFA-UHFFFAOYSA-N
MW373.30 g/mol
LogP5.56
Rot. Bonds5

About ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate

ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate (PubChem CID 91898809) has the molecular formula C13H12F5NO4S and a molecular weight of 373.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate
PubChem CID91898809
Molecular FormulaC13H12F5NO4S
Molecular Weight373.30 g/mol
Exact Mass373.04
IUPAC Nameethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate
SMILESCCOC(=O)c1c(O)coc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C13H12F5NO4S/c1-2-22-13(21)11-10(20)7-23-12(11)19-8-3-5-9(6-4-8)24(14,15,16,17)18/h3-7,19-20H,2H2,1H3
InChIKeyICDQGJJKHCFCFA-UHFFFAOYSA-N
XLogP5.56
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.30
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate (CID 91898809) is ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate is CCOC(=O)c1c(O)coc1Nc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate?
The InChIKey is ICDQGJJKHCFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO4S/c1-2-22-13(21)11-10(20)7-23-12(11)19-8-3-5-9(6-4-8)24(14,15,16,17)18/h3-7,19-20H,2H2,1H3.
What are the key properties of ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate?
ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate has a molecular weight of 373.30 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)anilino]furan-3-carboxylate is sourced from PubChem (CID 91898809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).