4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid

C10H14BrO4PS — CID 19044109

IUPAC4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid
SMILESO=P(O)(O)CCCCSc1cc(Br)ccc1O
InChIInChI=1S/C10H14BrO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h3-4,7,12H,1-2,5-6H2,(H2,13,14,15)
InChIKeyQWMCARRGAMXWTO-UHFFFAOYSA-N
MW341.16 g/mol
LogP3.20
Rot. Bonds6

About 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid

4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid (PubChem CID 19044109) has the molecular formula C10H14BrO4PS and a molecular weight of 341.16 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid
PubChem CID19044109
Molecular FormulaC10H14BrO4PS
Molecular Weight341.16 g/mol
Exact Mass339.95
IUPAC Name4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid
SMILESO=P(O)(O)CCCCSc1cc(Br)ccc1O
InChIInChI=1S/C10H14BrO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h3-4,7,12H,1-2,5-6H2,(H2,13,14,15)
InChIKeyQWMCARRGAMXWTO-UHFFFAOYSA-N
XLogP3.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid?
The IUPAC name of 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid (CID 19044109) is 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid.
What is the SMILES notation for 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid?
The canonical SMILES for 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid is O=P(O)(O)CCCCSc1cc(Br)ccc1O.
What is the InChIKey of 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid?
The InChIKey is QWMCARRGAMXWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h3-4,7,12H,1-2,5-6H2,(H2,13,14,15).
What are the key properties of 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid?
4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid has a molecular weight of 341.16 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-hydroxyphenyl)sulfanylbutylphosphonic acid is sourced from PubChem (CID 19044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).