[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate

C15H9F2NO9S2 — CID 11510673

IUPAC[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3F)oc12
InChIInChI=1S/C15H9F2NO9S2/c1-2-7-5-8(26-28(19,20)21)6-10-14(7)25-15(18-10)9-3-4-11(13(17)12(9)16)27-29(22,23)24/h2-6H,1H2,(H,19,20,21)(H,22,23,24)
InChIKeyDHWRFEGUKUYQAW-UHFFFAOYSA-N
MW449.37 g/mol
LogP2.78
Rot. Bonds6

About [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate

[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate (PubChem CID 11510673) has the molecular formula C15H9F2NO9S2 and a molecular weight of 449.37 g/mol. Its IUPAC name is [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate
PubChem CID11510673
Molecular FormulaC15H9F2NO9S2
Molecular Weight449.37 g/mol
Exact Mass448.97
IUPAC Name[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3F)oc12
InChIInChI=1S/C15H9F2NO9S2/c1-2-7-5-8(26-28(19,20)21)6-10-14(7)25-15(18-10)9-3-4-11(13(17)12(9)16)27-29(22,23)24/h2-6H,1H2,(H,19,20,21)(H,22,23,24)
InChIKeyDHWRFEGUKUYQAW-UHFFFAOYSA-N
XLogP2.78
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The IUPAC name of [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate (CID 11510673) is [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate.
What is the SMILES notation for [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The canonical SMILES for [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate is C=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)c(F)c3F)oc12.
What is the InChIKey of [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The InChIKey is DHWRFEGUKUYQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO9S2/c1-2-7-5-8(26-28(19,20)21)6-10-14(7)25-15(18-10)9-3-4-11(13(17)12(9)16)27-29(22,23)24/h2-6H,1H2,(H,19,20,21)(H,22,23,24).
What are the key properties of [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
[2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate has a molecular weight of 449.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-difluoro-4-sulfooxyphenyl)-7-ethenyl-1,3-benzoxazol-5-yl] hydrogen sulfate is sourced from PubChem (CID 11510673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).