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

C23H22O7PS-3 — CID 56947052

IUPAC4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/p-3
InChIKeyZMOCESLEEQXYRI-UHFFFAOYSA-K
MW473.46 g/mol
LogP3.18
Rot. Bonds10

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

4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (PubChem CID 56947052) has the molecular formula C23H22O7PS-3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Name4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
PubChem CID56947052
Molecular FormulaC23H22O7PS-3
Molecular Weight473.46 g/mol
Exact Mass473.08
IUPAC Name4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-]
InChIInChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/p-3
InChIKeyZMOCESLEEQXYRI-UHFFFAOYSA-K
XLogP3.18
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.18
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-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The IUPAC name of 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate (CID 56947052) is 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].
What is the InChIKey of 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
The InChIKey is ZMOCESLEEQXYRI-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/p-3.
What are the key properties of 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate?
4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate has a molecular weight of 473.46 g/mol, XLogP of 3.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-benzylphenoxy)phenyl]-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 56947052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).