2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid

C8H6F4N4O5S2 — CID 134574983

IUPAC2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H6F4N4O5S2/c9-3-5(11)8(6(12)4(10)7(3)15-16-13)23(20,21)14-1-2-22(17,18)19/h14H,1-2H2,(H,17,18,19)
InChIKeyIKXDWMRPECMABW-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.35
Rot. Bonds6

About 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid

2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid (PubChem CID 134574983) has the molecular formula C8H6F4N4O5S2 and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid
PubChem CID134574983
Molecular FormulaC8H6F4N4O5S2
Molecular Weight378.29 g/mol
Exact Mass377.97
IUPAC Name2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H6F4N4O5S2/c9-3-5(11)8(6(12)4(10)7(3)15-16-13)23(20,21)14-1-2-22(17,18)19/h14H,1-2H2,(H,17,18,19)
InChIKeyIKXDWMRPECMABW-UHFFFAOYSA-N
XLogP1.35
TPSA149.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-N-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 58925536
2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-trimethylazanium
CID 134574980
4-azido-N-[2-(dimethylamino)ethyl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 90371590
3-[2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 134562370
disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate
CID 159603376
4-azido-N-[3-(ethenylsulfonylamino)propyl]-2,3,5,6-tetrafluorobenzamide
CID 155381882
4-azido-2,3,5,6-tetrafluoro-N-(8-hydroxyoctyl)benzamide
CID 59172552
3-[2-[5-[2-[(4-azido-2,3,6-trifluoro-5-methylphenyl)sulfonylamino]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 158432904
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
CID 14642570
2-azaniumyl-6-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]hexanoate;4-azido-N-[2-(dimethylamino)ethyl]-2,3,5,6-tetrafluorobenzenesulfonamide;2-(4-azido-2,3,5,6-tetrafluorobenzoyl)oxyethyl-dimethylazanium;2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethyl-dimethylazanium;2-(4-azido-2,3,5,6-tetrafluorophenyl)sulfonyloxyethyl-dimethylazanium;2-(dimethylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzenesulfonate;2-(dimethylamino)ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
CID 161204097
2-azido-3,4,5,6-tetrafluorobenzaldehyde
CID 54024165
N-[2-(dimethylamino)ethyl]-2,3,4,5,6-pentafluorobenzenesulfonamide
CID 118636668

Frequently Asked Questions

What is the IUPAC name of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid?
The IUPAC name of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid (CID 134574983) is 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid?
The canonical SMILES for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid is [N-]=[N+]=Nc1c(F)c(F)c(S(=O)(=O)NCCS(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid?
The InChIKey is IKXDWMRPECMABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N4O5S2/c9-3-5(11)8(6(12)4(10)7(3)15-16-13)23(20,21)14-1-2-22(17,18)19/h14H,1-2H2,(H,17,18,19).
What are the key properties of 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid?
2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid has a molecular weight of 378.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azido-2,3,5,6-tetrafluorophenyl)sulfonylamino]ethanesulfonic acid is sourced from PubChem (CID 134574983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).