3-diphenylphosphorylpropyl 4-methylbenzenesulfonate

C22H23O4PS — CID 10341723

IUPAC3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23O4PS/c1-19-13-15-22(16-14-19)28(24,25)26-17-8-18-27(23,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16H,8,17-18H2,1H3
InChIKeyBVUPLYBXAJNGKI-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.10
Rot. Bonds8

About 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate

3-diphenylphosphorylpropyl 4-methylbenzenesulfonate (PubChem CID 10341723) has the molecular formula C22H23O4PS and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
PubChem CID10341723
Molecular FormulaC22H23O4PS
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCP(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23O4PS/c1-19-13-15-22(16-14-19)28(24,25)26-17-8-18-27(23,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16H,8,17-18H2,1H3
InChIKeyBVUPLYBXAJNGKI-UHFFFAOYSA-N
XLogP4.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(diphenylphosphoryl)pentyl 4-methylbenzenesulfonate
CID 14592200
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[(E)-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 19837254
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
CID 59014857
CID 59014857
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate (CID 10341723) is 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCP(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate?
The InChIKey is BVUPLYBXAJNGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O4PS/c1-19-13-15-22(16-14-19)28(24,25)26-17-8-18-27(23,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-16H,8,17-18H2,1H3.
What are the key properties of 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate?
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate has a molecular weight of 414.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphorylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10341723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).