sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate

C38H46NaO6P — CID 159223986

IUPACsodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
SMILESCCC(CC(CC)c1ccc(OP(=O)([O-])Oc2ccc(C(CC)CC(CC)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C38H47O6P.Na/c1-5-27(31-9-17-35(39)18-10-31)25-29(7-3)33-13-21-37(22-14-33)43-45(41,42)44-38-23-15-34(16-24-38)30(8-4)26-28(6-2)32-11-19-36(40)20-12-32;/h9-24,27-30,39-40H,5-8,25-26H2,1-4H3,(H,41,42);/q;+1/p-1
InChIKeyKSAXXHNWBWHTDC-UHFFFAOYSA-M
MW652.74 g/mol
LogP7.18
Rot. Bonds16

About sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate

sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate (PubChem CID 159223986) has the molecular formula C38H46NaO6P and a molecular weight of 652.74 g/mol. Its IUPAC name is sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate.

Molecular Properties

Compound Namesodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
PubChem CID159223986
Molecular FormulaC38H46NaO6P
Molecular Weight652.74 g/mol
Exact Mass652.29
IUPAC Namesodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
SMILESCCC(CC(CC)c1ccc(OP(=O)([O-])Oc2ccc(C(CC)CC(CC)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C38H47O6P.Na/c1-5-27(31-9-17-35(39)18-10-31)25-29(7-3)33-13-21-37(22-14-33)43-45(41,42)44-38-23-15-34(16-24-38)30(8-4)26-28(6-2)32-11-19-36(40)20-12-32;/h9-24,27-30,39-40H,5-8,25-26H2,1-4H3,(H,41,42);/q;+1/p-1
InChIKeyKSAXXHNWBWHTDC-UHFFFAOYSA-M
XLogP7.18
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate?
The IUPAC name of sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate (CID 159223986) is sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate.
What is the SMILES notation for sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate?
The canonical SMILES for sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate is CCC(CC(CC)c1ccc(OP(=O)([O-])Oc2ccc(C(CC)CC(CC)c3ccc(O)cc3)cc2)cc1)c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate?
The InChIKey is KSAXXHNWBWHTDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H47O6P.Na/c1-5-27(31-9-17-35(39)18-10-31)25-29(7-3)33-13-21-37(22-14-33)43-45(41,42)44-38-23-15-34(16-24-38)30(8-4)26-28(6-2)32-11-19-36(40)20-12-32;/h9-24,27-30,39-40H,5-8,25-26H2,1-4H3,(H,41,42);/q;+1/p-1.
What are the key properties of sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate?
sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate has a molecular weight of 652.74 g/mol, XLogP of 7.18, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate is sourced from PubChem (CID 159223986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).