2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate

C9H7F4N2O5S2- — CID 153210041

IUPAC2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate
SMILESC=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C9H8F4N2O5S2/c1-14-8-4(10)6(12)9(7(13)5(8)11)22(19,20)15-2-3-21(16,17)18/h15H,1-3H2,(H,16,17,18)/p-1
InChIKeyWLPMEHFOZWQLRM-UHFFFAOYSA-M
MW363.29 g/mol
LogP0.40
Rot. Bonds6

About 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate

2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate (PubChem CID 153210041) has the molecular formula C9H7F4N2O5S2- and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate.

Molecular Properties

Compound Name2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate
PubChem CID153210041
Molecular FormulaC9H7F4N2O5S2-
Molecular Weight363.29 g/mol
Exact Mass362.97
IUPAC Name2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate
SMILESC=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C9H8F4N2O5S2/c1-14-8-4(10)6(12)9(7(13)5(8)11)22(19,20)15-2-3-21(16,17)18/h15H,1-3H2,(H,16,17,18)/p-1
InChIKeyWLPMEHFOZWQLRM-UHFFFAOYSA-M
XLogP0.40
TPSA115.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)phenyl]sulfonylamino]ethanesulfonate?
The IUPAC name of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate (CID 153210041) is 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate.
What is the SMILES notation for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate?
The canonical SMILES for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate is C=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate?
The InChIKey is WLPMEHFOZWQLRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F4N2O5S2/c1-14-8-4(10)6(12)9(7(13)5(8)11)22(19,20)15-2-3-21(16,17)18/h15H,1-3H2,(H,16,17,18)/p-1.
What are the key properties of 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate?
2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate has a molecular weight of 363.29 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,5,6-tetrafluoro-4-(methylideneamino)phenyl]sulfonylamino]ethanesulfonate is sourced from PubChem (CID 153210041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).