4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

C16H15FO7PS-3 — CID 56947054

IUPAC4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-]
InChIInChI=1S/C16H18FO7PS/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23)/p-3
InChIKeyOHYIVSIWKOMZPF-UHFFFAOYSA-K
MW401.33 g/mol
LogP1.73
Rot. Bonds8

About 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate

4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 56947054) has the molecular formula C16H15FO7PS-3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID56947054
Molecular FormulaC16H15FO7PS-3
Molecular Weight401.33 g/mol
Exact Mass401.03
IUPAC Name4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-]
InChIInChI=1S/C16H18FO7PS/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23)/p-3
InChIKeyOHYIVSIWKOMZPF-UHFFFAOYSA-K
XLogP1.73
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.73
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-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 56947054) is 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2F)c1)S(=O)(=O)[O-].
What is the InChIKey of 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is OHYIVSIWKOMZPF-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H18FO7PS/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23)/p-3.
What are the key properties of 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 401.33 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 56947054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).