tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate

C16H16K3O7PS — CID 16730264

IUPACtripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3
InChIKeyDRADVLDMPYYQDB-UHFFFAOYSA-K
MW500.63 g/mol
LogP-7.40
Rot. Bonds8

About tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate

tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate (PubChem CID 16730264) has the molecular formula C16H16K3O7PS and a molecular weight of 500.63 g/mol. Its IUPAC name is tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate.

Molecular Properties

Compound Nametripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
PubChem CID16730264
Molecular FormulaC16H16K3O7PS
Molecular Weight500.63 g/mol
Exact Mass499.93
IUPAC Nametripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate
SMILESO=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3
InChIKeyDRADVLDMPYYQDB-UHFFFAOYSA-K
XLogP-7.40
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 5-7.40
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 tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate?
The IUPAC name of tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate (CID 16730264) is tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate.
What is the SMILES notation for tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate?
The canonical SMILES for tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate is O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate?
The InChIKey is DRADVLDMPYYQDB-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3.
What are the key properties of tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate?
tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate has a molecular weight of 500.63 g/mol, XLogP of -7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;4-(3-phenoxyphenyl)-1-phosphonatobutane-1-sulfonate is sourced from PubChem (CID 16730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).