4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

C16H14F2O7PS-3 — CID 56947048

IUPAC4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-]
InChIInChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3
InChIKeyGNVJUODFQNFGPT-UHFFFAOYSA-K
MW419.32 g/mol
LogP1.86
Rot. Bonds8

About 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 56947048) has the molecular formula C16H14F2O7PS-3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Name4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID56947048
Molecular FormulaC16H14F2O7PS-3
Molecular Weight419.32 g/mol
Exact Mass419.02
IUPAC Name4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-]
InChIInChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3
InChIKeyGNVJUODFQNFGPT-UHFFFAOYSA-K
XLogP1.86
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 56947048) is 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S(=O)(=O)[O-].
What is the InChIKey of 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is GNVJUODFQNFGPT-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3.
What are the key properties of 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 419.32 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(4-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 56947048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).