2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid

C10H8F4N2O4S — CID 147838765

IUPAC2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid
SMILESC=Nc1c(F)c(F)c(C(=O)NCCS(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H8F4N2O4S/c1-15-9-7(13)5(11)4(6(12)8(9)14)10(17)16-2-3-21(18,19)20/h1-3H2,(H,16,17)(H,18,19,20)
InChIKeyHSNXROXVTGSTQS-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.19
Rot. Bonds5

About 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid

2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid (PubChem CID 147838765) has the molecular formula C10H8F4N2O4S and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid
PubChem CID147838765
Molecular FormulaC10H8F4N2O4S
Molecular Weight328.24 g/mol
Exact Mass328.01
IUPAC Name2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid
SMILESC=Nc1c(F)c(F)c(C(=O)NCCS(=O)(=O)O)c(F)c1F
InChIInChI=1S/C10H8F4N2O4S/c1-15-9-7(13)5(11)4(6(12)8(9)14)10(17)16-2-3-21(18,19)20/h1-3H2,(H,16,17)(H,18,19,20)
InChIKeyHSNXROXVTGSTQS-UHFFFAOYSA-N
XLogP1.19
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid (CID 147838765) is 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid is C=Nc1c(F)c(F)c(C(=O)NCCS(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid?
The InChIKey is HSNXROXVTGSTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2O4S/c1-15-9-7(13)5(11)4(6(12)8(9)14)10(17)16-2-3-21(18,19)20/h1-3H2,(H,16,17)(H,18,19,20).
What are the key properties of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid?
2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid has a molecular weight of 328.24 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 147838765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).