2-diphenylphosphanylethyl 4-methylbenzenesulfonate

C21H21O3PS — CID 174426962

IUPAC2-diphenylphosphanylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O3PS/c1-18-12-14-21(15-13-18)26(22,23)24-16-17-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyNHDSVHLOVOFBRG-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.83
Rot. Bonds7

About 2-diphenylphosphanylethyl 4-methylbenzenesulfonate

2-diphenylphosphanylethyl 4-methylbenzenesulfonate (PubChem CID 174426962) has the molecular formula C21H21O3PS and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-diphenylphosphanylethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-diphenylphosphanylethyl 4-methylbenzenesulfonate
PubChem CID174426962
Molecular FormulaC21H21O3PS
Molecular Weight384.44 g/mol
Exact Mass384.09
IUPAC Name2-diphenylphosphanylethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCP(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H21O3PS/c1-18-12-14-21(15-13-18)26(22,23)24-16-17-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChIKeyNHDSVHLOVOFBRG-UHFFFAOYSA-N
XLogP3.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
2-[2-(4-methylphenyl)sulfonyloxyethyl-tritylamino]ethyl 4-methylbenzenesulfonate
CID 22495477
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
3-diphenylphosphorylpropyl 4-methylbenzenesulfonate
CID 10341723
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of 2-diphenylphosphanylethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-diphenylphosphanylethyl 4-methylbenzenesulfonate (CID 174426962) is 2-diphenylphosphanylethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-diphenylphosphanylethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-diphenylphosphanylethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCP(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-diphenylphosphanylethyl 4-methylbenzenesulfonate?
The InChIKey is NHDSVHLOVOFBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O3PS/c1-18-12-14-21(15-13-18)26(22,23)24-16-17-25(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3.
What are the key properties of 2-diphenylphosphanylethyl 4-methylbenzenesulfonate?
2-diphenylphosphanylethyl 4-methylbenzenesulfonate has a molecular weight of 384.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diphenylphosphanylethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 174426962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).