[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid

C19H25O6PS — CID 15942558

IUPAC[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
SMILESCc1cc(S(=O)(=O)CP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H25O6PS/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)27(24,25)11-26(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyDARPFFXHFPIGIR-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.63
Rot. Bonds6

About [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid (PubChem CID 15942558) has the molecular formula C19H25O6PS and a molecular weight of 412.44 g/mol. Its IUPAC name is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
PubChem CID15942558
Molecular FormulaC19H25O6PS
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
SMILESCc1cc(S(=O)(=O)CP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H25O6PS/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)27(24,25)11-26(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23)
InChIKeyDARPFFXHFPIGIR-UHFFFAOYSA-N
XLogP3.63
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
CID 15942413
fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
CID 68957710
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfinyl]acetic acid
CID 162522555
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 174560749
4-[(4-bromo-2,6-dichlorophenyl)methyl]-2-propan-2-ylphenol
CID 162522320
N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid?
The IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid (CID 15942558) is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid.
What is the SMILES notation for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid?
The canonical SMILES for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid is Cc1cc(S(=O)(=O)CP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid?
The InChIKey is DARPFFXHFPIGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O6PS/c1-12(2)17-9-15(5-6-19(17)20)10-18-13(3)7-16(8-14(18)4)27(24,25)11-26(21,22)23/h5-9,12,20H,10-11H2,1-4H3,(H2,21,22,23).
What are the key properties of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid?
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid has a molecular weight of 412.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid is sourced from PubChem (CID 15942558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).