bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid

C28H29O6PS — CID 173366161

IUPACbis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCOc1ccc(C(Pc2ccccc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C21H21O2P.C7H8O4S/c1-22-18-12-8-16(9-13-18)21(24-20-6-4-3-5-7-20)17-10-14-19(23-2)15-11-17;1-5-2-3-6(8)4-7(5)12(9,10)11/h3-15,21,24H,1-2H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyUAVUVFAZXJBUHC-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.74
Rot. Bonds7

About bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid

bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid (PubChem CID 173366161) has the molecular formula C28H29O6PS and a molecular weight of 524.58 g/mol. Its IUPAC name is bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid
PubChem CID173366161
Molecular FormulaC28H29O6PS
Molecular Weight524.58 g/mol
Exact Mass524.14
IUPAC Namebis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid
SMILESCOc1ccc(C(Pc2ccccc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)cc1S(=O)(=O)O
InChIInChI=1S/C21H21O2P.C7H8O4S/c1-22-18-12-8-16(9-13-18)21(24-20-6-4-3-5-7-20)17-10-14-19(23-2)15-11-17;1-5-2-3-6(8)4-7(5)12(9,10)11/h3-15,21,24H,1-2H3;2-4,8H,1H3,(H,9,10,11)
InChIKeyUAVUVFAZXJBUHC-UHFFFAOYSA-N
XLogP5.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(5-hydroxy-2-methylphenyl)sulfonyl-4-methylphenol
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benzene-1,2-diol;4-methoxyphenol
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5-hydroxy-2-methylbenzenesulfonic acid;morpholine
CID 88713946
5-hydroxy-2-methylbenzenesulfonic acid;4-pentyl-1-phenylpentane-1,5-diol
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(4-methoxyphenyl)methyl-phenylphosphane;trifluoromethanesulfonic acid
CID 162621456

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid?
The IUPAC name of bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid (CID 173366161) is bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid.
What is the SMILES notation for bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid?
The canonical SMILES for bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid is COc1ccc(C(Pc2ccccc2)c2ccc(OC)cc2)cc1.Cc1ccc(O)cc1S(=O)(=O)O.
What is the InChIKey of bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid?
The InChIKey is UAVUVFAZXJBUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O2P.C7H8O4S/c1-22-18-12-8-16(9-13-18)21(24-20-6-4-3-5-7-20)17-10-14-19(23-2)15-11-17;1-5-2-3-6(8)4-7(5)12(9,10)11/h3-15,21,24H,1-2H3;2-4,8H,1H3,(H,9,10,11).
What are the key properties of bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid?
bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid has a molecular weight of 524.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)methyl-phenylphosphane;5-hydroxy-2-methylbenzenesulfonic acid is sourced from PubChem (CID 173366161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).