3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane

C21H23O5PS — CID 173398080

IUPAC3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane
SMILESCOc1ccc(CPc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1O
InChIInChI=1S/C14H15OP.C7H8O4S/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-10,16H,11H2,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyCDFMGBSOLKKNHH-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.15
Rot. Bonds5

About 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane

3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane (PubChem CID 173398080) has the molecular formula C21H23O5PS and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane.

Molecular Properties

Compound Name3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane
PubChem CID173398080
Molecular FormulaC21H23O5PS
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane
SMILESCOc1ccc(CPc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1O
InChIInChI=1S/C14H15OP.C7H8O4S/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-10,16H,11H2,1H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyCDFMGBSOLKKNHH-UHFFFAOYSA-N
XLogP4.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane?
The IUPAC name of 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane (CID 173398080) is 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane.
What is the SMILES notation for 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane?
The canonical SMILES for 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane is COc1ccc(CPc2ccccc2)cc1.Cc1ccc(S(=O)(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane?
The InChIKey is CDFMGBSOLKKNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15OP.C7H8O4S/c1-15-13-9-7-12(8-10-13)11-16-14-5-3-2-4-6-14;1-5-2-3-6(4-7(5)8)12(9,10)11/h2-10,16H,11H2,1H3;2-4,8H,1H3,(H,9,10,11).
What are the key properties of 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane?
3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane has a molecular weight of 418.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methylbenzenesulfonic acid;(4-methoxyphenyl)methyl-phenylphosphane is sourced from PubChem (CID 173398080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).