2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid

C23H25O4PS — CID 122537144

IUPAC2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
SMILESCOc1cccc(C)c1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C23H25O4PS/c1-16(2)18-11-5-6-13-20(18)28(23-17(3)10-9-12-19(23)27-4)21-14-7-8-15-22(21)29(24,25)26/h5-16H,1-4H3,(H,24,25,26)
InChIKeyUDFJECVWAKRQGC-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.13
Rot. Bonds6

About 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid

2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid (PubChem CID 122537144) has the molecular formula C23H25O4PS and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
PubChem CID122537144
Molecular FormulaC23H25O4PS
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
SMILESCOc1cccc(C)c1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C23H25O4PS/c1-16(2)18-11-5-6-13-20(18)28(23-17(3)10-9-12-19(23)27-4)21-14-7-8-15-22(21)29(24,25)26/h5-16H,1-4H3,(H,24,25,26)
InChIKeyUDFJECVWAKRQGC-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
CID 158413249
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
tris(2-propan-2-ylphenyl)phosphane
CID 139152930
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
2-methylbenzenesulfonic acid
CID 6925
2-tert-butyl-6-[[2-(dimethylamino)phenyl]-(2-methoxy-6-methylphenyl)phosphanyl]phenol
CID 58418959
bis(2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate);palladium(2+)
CID 162373258
2-methylbenzenesulfonic acid;nickel
CID 174250296
ethane;2-methylbenzenesulfonic acid
CID 54049338

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid (CID 122537144) is 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid is COc1cccc(C)c1P(c1ccccc1C(C)C)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is UDFJECVWAKRQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O4PS/c1-16(2)18-11-5-6-13-20(18)28(23-17(3)10-9-12-19(23)27-4)21-14-7-8-15-22(21)29(24,25)26/h5-16H,1-4H3,(H,24,25,26).
What are the key properties of 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid?
2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 428.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-6-methylphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 122537144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).