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

C15H10FNO9S2 — CID 11575603

IUPAC[7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)cc3F)oc12
InChIInChI=1S/C15H10FNO9S2/c1-2-8-5-10(26-28(21,22)23)7-13-14(8)24-15(17-13)11-4-3-9(6-12(11)16)25-27(18,19)20/h2-7H,1H2,(H,18,19,20)(H,21,22,23)
InChIKeyZLZMSPHSOVLVNS-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.64
Rot. Bonds6

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

[7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate (PubChem CID 11575603) has the molecular formula C15H10FNO9S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate
PubChem CID11575603
Molecular FormulaC15H10FNO9S2
Molecular Weight431.38 g/mol
Exact Mass430.98
IUPAC Name[7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)cc3F)oc12
InChIInChI=1S/C15H10FNO9S2/c1-2-8-5-10(26-28(21,22)23)7-13-14(8)24-15(17-13)11-4-3-9(6-12(11)16)25-27(18,19)20/h2-7H,1H2,(H,18,19,20)(H,21,22,23)
InChIKeyZLZMSPHSOVLVNS-UHFFFAOYSA-N
XLogP2.64
TPSA153.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate?
The IUPAC name of [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate (CID 11575603) is [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate.
What is the SMILES notation for [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate?
The canonical SMILES for [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate is C=Cc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(OS(=O)(=O)O)cc3F)oc12.
What is the InChIKey of [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate?
The InChIKey is ZLZMSPHSOVLVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO9S2/c1-2-8-5-10(26-28(21,22)23)7-13-14(8)24-15(17-13)11-4-3-9(6-12(11)16)25-27(18,19)20/h2-7H,1H2,(H,18,19,20)(H,21,22,23).
What are the key properties of [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate?
[7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate has a molecular weight of 431.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethenyl-2-(2-fluoro-4-sulfooxyphenyl)-1,3-benzoxazol-5-yl] hydrogen sulfate is sourced from PubChem (CID 11575603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).