[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid

C14H15O7PS — CID 22673931

IUPAC[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
SMILESO=P(O)(O)Sc1cc(O)cc(O)c1C(O)Cc1cccc(O)c1
InChIInChI=1S/C14H15O7PS/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)23-22(19,20)21/h1-4,6-7,11,15-18H,5H2,(H2,19,20,21)
InChIKeyDEBAPVAMRBCYSC-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.26
Rot. Bonds5

About [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid

[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid (PubChem CID 22673931) has the molecular formula C14H15O7PS and a molecular weight of 358.31 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
PubChem CID22673931
Molecular FormulaC14H15O7PS
Molecular Weight358.31 g/mol
Exact Mass358.03
IUPAC Name[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
SMILESO=P(O)(O)Sc1cc(O)cc(O)c1C(O)Cc1cccc(O)c1
InChIInChI=1S/C14H15O7PS/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)23-22(19,20)21/h1-4,6-7,11,15-18H,5H2,(H2,19,20,21)
InChIKeyDEBAPVAMRBCYSC-UHFFFAOYSA-N
XLogP2.26
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.31
LogP ≤ 52.26
H-Bond Donors ≤ 56
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 [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The IUPAC name of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid (CID 22673931) is [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid.
What is the SMILES notation for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The canonical SMILES for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid is O=P(O)(O)Sc1cc(O)cc(O)c1C(O)Cc1cccc(O)c1.
What is the InChIKey of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
The InChIKey is DEBAPVAMRBCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O7PS/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)23-22(19,20)21/h1-4,6-7,11,15-18H,5H2,(H2,19,20,21).
What are the key properties of [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid?
[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid has a molecular weight of 358.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid is sourced from PubChem (CID 22673931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).