[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate

C16H12FNO6S — CID 135508275

IUPAC[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=CCc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C16H12FNO6S/c1-2-3-9-6-11(24-25(20,21)22)8-13-15(9)23-16(18-13)10-4-5-14(19)12(17)7-10/h2,4-8,19H,1,3H2,(H,20,21,22)
InChIKeySRCOGVIYVSKKPJ-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.25
Rot. Bonds5

About [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate

[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate (PubChem CID 135508275) has the molecular formula C16H12FNO6S and a molecular weight of 365.34 g/mol. Its IUPAC name is [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate
PubChem CID135508275
Molecular FormulaC16H12FNO6S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate
SMILESC=CCc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIInChI=1S/C16H12FNO6S/c1-2-3-9-6-11(24-25(20,21)22)8-13-15(9)23-16(18-13)10-4-5-14(19)12(17)7-10/h2,4-8,19H,1,3H2,(H,20,21,22)
InChIKeySRCOGVIYVSKKPJ-UHFFFAOYSA-N
XLogP3.25
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The IUPAC name of [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate (CID 135508275) is [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate.
What is the SMILES notation for [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The canonical SMILES for [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate is C=CCc1cc(OS(=O)(=O)O)cc2nc(-c3ccc(O)c(F)c3)oc12.
What is the InChIKey of [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
The InChIKey is SRCOGVIYVSKKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO6S/c1-2-3-9-6-11(24-25(20,21)22)8-13-15(9)23-16(18-13)10-4-5-14(19)12(17)7-10/h2,4-8,19H,1,3H2,(H,20,21,22).
What are the key properties of [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate?
[2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate has a molecular weight of 365.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-yl] hydrogen sulfate is sourced from PubChem (CID 135508275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).