[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid

C14H15O6PS — CID 22673501

IUPAC[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
SMILESO=P(O)(O)Sc1ccc(O)cc1C(O)Cc1ccc(O)cc1
InChIInChI=1S/C14H15O6PS/c15-10-3-1-9(2-4-10)7-13(17)12-8-11(16)5-6-14(12)22-21(18,19)20/h1-6,8,13,15-17H,7H2,(H2,18,19,20)
InChIKeyLNAJORIJKRXWAV-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.56
Rot. Bonds5

About [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid

[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid (PubChem CID 22673501) has the molecular formula C14H15O6PS and a molecular weight of 342.31 g/mol. Its IUPAC name is [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
PubChem CID22673501
Molecular FormulaC14H15O6PS
Molecular Weight342.31 g/mol
Exact Mass342.03
IUPAC Name[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
SMILESO=P(O)(O)Sc1ccc(O)cc1C(O)Cc1ccc(O)cc1
InChIInChI=1S/C14H15O6PS/c15-10-3-1-9(2-4-10)7-13(17)12-8-11(16)5-6-14(12)22-21(18,19)20/h1-6,8,13,15-17H,7H2,(H2,18,19,20)
InChIKeyLNAJORIJKRXWAV-UHFFFAOYSA-N
XLogP2.56
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid (CID 22673501) is [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid.
What is the SMILES notation for [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The canonical SMILES for [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid is O=P(O)(O)Sc1ccc(O)cc1C(O)Cc1ccc(O)cc1.
What is the InChIKey of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The InChIKey is LNAJORIJKRXWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O6PS/c15-10-3-1-9(2-4-10)7-13(17)12-8-11(16)5-6-14(12)22-21(18,19)20/h1-6,8,13,15-17H,7H2,(H2,18,19,20).
What are the key properties of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid has a molecular weight of 342.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid is sourced from PubChem (CID 22673501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).