[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid

C16H17O6PS — CID 22673625

IUPAC[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid
SMILESCC(CC(=O)c1c(O)cccc1SP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H17O6PS/c1-10(11-4-2-5-12(17)9-11)8-14(19)16-13(18)6-3-7-15(16)24-23(20,21)22/h2-7,9-10,17-18H,8H2,1H3,(H2,20,21,22)
InChIKeyFIDKUNGLIVLHCE-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.66
Rot. Bonds6

About [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid

[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid (PubChem CID 22673625) has the molecular formula C16H17O6PS and a molecular weight of 368.35 g/mol. Its IUPAC name is [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid
PubChem CID22673625
Molecular FormulaC16H17O6PS
Molecular Weight368.35 g/mol
Exact Mass368.05
IUPAC Name[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid
SMILESCC(CC(=O)c1c(O)cccc1SP(=O)(O)O)c1cccc(O)c1
InChIInChI=1S/C16H17O6PS/c1-10(11-4-2-5-12(17)9-11)8-14(19)16-13(18)6-3-7-15(16)24-23(20,21)22/h2-7,9-10,17-18H,8H2,1H3,(H2,20,21,22)
InChIKeyFIDKUNGLIVLHCE-UHFFFAOYSA-N
XLogP3.66
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]phosphonic acid
CID 57153076
[4-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]anilino]phosphonic acid
CID 54294496
3-(1-isocyanopropan-2-yl)phenol
CID 105431642
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
3-[1-(dimethylamino)propan-2-yl]phenol
CID 3029890
(3R)-3-(3-hydroxyphenyl)-1,3-diphenylpropan-1-one
CID 102451950
methylcarbamic acid;3-pentan-2-ylphenol
CID 174607568
[3,5-dihydroxy-2-[2-(3-hydroxyphenyl)propanoyl]anilino]phosphonic acid
CID 54173444
[3,5-dihydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
CID 22673931
[3-hydroxy-2-[2-(3-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 57282972
1-[(1R)-1-(3-hydroxyphenyl)ethyl]-3-propylurea
CID 95239729
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid?
The IUPAC name of [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid (CID 22673625) is [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid.
What is the SMILES notation for [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid?
The canonical SMILES for [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid is CC(CC(=O)c1c(O)cccc1SP(=O)(O)O)c1cccc(O)c1.
What is the InChIKey of [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid?
The InChIKey is FIDKUNGLIVLHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O6PS/c1-10(11-4-2-5-12(17)9-11)8-14(19)16-13(18)6-3-7-15(16)24-23(20,21)22/h2-7,9-10,17-18H,8H2,1H3,(H2,20,21,22).
What are the key properties of [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid?
[3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid has a molecular weight of 368.35 g/mol, XLogP of 3.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[3-(3-hydroxyphenyl)butanoyl]phenyl]sulfanylphosphonic acid is sourced from PubChem (CID 22673625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).