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

C16H19O6PS — CID 22673883

IUPAC[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid
SMILESCCC(c1ccc(O)cc1)C(O)c1cc(O)ccc1SP(=O)(O)O
InChIInChI=1S/C16H19O6PS/c1-2-13(10-3-5-11(17)6-4-10)16(19)14-9-12(18)7-8-15(14)24-23(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22)
InChIKeyJBBWHEIZKHPBFX-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.51
Rot. Bonds6

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

[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid (PubChem CID 22673883) has the molecular formula C16H19O6PS and a molecular weight of 370.36 g/mol. Its IUPAC name is [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid.

Molecular Properties

Compound Name[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid
PubChem CID22673883
Molecular FormulaC16H19O6PS
Molecular Weight370.36 g/mol
Exact Mass370.06
IUPAC Name[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid
SMILESCCC(c1ccc(O)cc1)C(O)c1cc(O)ccc1SP(=O)(O)O
InChIInChI=1S/C16H19O6PS/c1-2-13(10-3-5-11(17)6-4-10)16(19)14-9-12(18)7-8-15(14)24-23(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22)
InChIKeyJBBWHEIZKHPBFX-UHFFFAOYSA-N
XLogP3.51
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]phenyl]sulfanylphosphonic acid
CID 22673501
[4-hydroxy-2-[1-hydroxy-2-(3-hydroxyphenyl)butyl]phenyl] dihydrogen phosphate
CID 22673972
4-[(3S)-4-hydroxyhexan-3-yl]phenol
CID 175488649
[4-[4-(4-hydroxyphenyl)hexan-3-yl]phenyl] dihydrogen phosphate
CID 22234939
4-(4-methylhexan-3-yl)phenol
CID 123259382
4-[(2R,3S)-1-hydroxy-2-(4-hydroxyphenyl)pentan-3-yl]phenol
CID 12962984
4-[4-(4-methylphenyl)hexan-3-yl]phenol
CID 3847836
(2R,3S)-2,3-bis(4-hydroxyphenyl)pentanoic acid
CID 12962939
4-[4-(4-hydroxyphenyl)hexan-3-yl]phenol;4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
CID 160569635
[5-hydroxy-2-[2-(4-hydroxyphenyl)butyl]phenyl]phosphonic acid
CID 57191516
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
[5-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)propyl]phenyl] dihydrogen phosphate
CID 22673661

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid?
The IUPAC name of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid (CID 22673883) is [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid.
What is the SMILES notation for [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid?
The canonical SMILES for [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid is CCC(c1ccc(O)cc1)C(O)c1cc(O)ccc1SP(=O)(O)O.
What is the InChIKey of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid?
The InChIKey is JBBWHEIZKHPBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O6PS/c1-2-13(10-3-5-11(17)6-4-10)16(19)14-9-12(18)7-8-15(14)24-23(20,21)22/h3-9,13,16-19H,2H2,1H3,(H2,20,21,22).
What are the key properties of [4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid?
[4-hydroxy-2-[1-hydroxy-2-(4-hydroxyphenyl)butyl]phenyl]sulfanylphosphonic acid has a molecular weight of 370.36 g/mol, XLogP of 3.51, 6 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)butyl]phenyl]sulfanylphosphonic acid is sourced from PubChem (CID 22673883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).