1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate

C21H29O3PS — CID 134886469

IUPAC1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate
SMILESCCCC(CPc1c(C)cc(C)cc1C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29O3PS/c1-6-7-19(14-25-21-17(4)12-16(3)13-18(21)5)24-26(22,23)20-10-8-15(2)9-11-20/h8-13,19,25H,6-7,14H2,1-5H3
InChIKeyAIXCIHFQFRXKTK-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.80
Rot. Bonds8

About 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate

1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate (PubChem CID 134886469) has the molecular formula C21H29O3PS and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate
PubChem CID134886469
Molecular FormulaC21H29O3PS
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate
SMILESCCCC(CPc1c(C)cc(C)cc1C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29O3PS/c1-6-7-19(14-25-21-17(4)12-16(3)13-18(21)5)24-26(22,23)20-10-8-15(2)9-11-20/h8-13,19,25H,6-7,14H2,1-5H3
InChIKeyAIXCIHFQFRXKTK-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.80
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

decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
1-cyclopenta-2,4-dien-1-ylbutyl 4-methylbenzenesulfonate;cyclopentane;iron
CID 87634267
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
CID 88751491
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
[(4R,5R)-5-(trifluoromethylsulfanyl)octan-4-yl] 4-methylbenzenesulfonate
CID 102296492

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate (CID 134886469) is 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate is CCCC(CPc1c(C)cc(C)cc1C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate?
The InChIKey is AIXCIHFQFRXKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O3PS/c1-6-7-19(14-25-21-17(4)12-16(3)13-18(21)5)24-26(22,23)20-10-8-15(2)9-11-20/h8-13,19,25H,6-7,14H2,1-5H3.
What are the key properties of 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate?
1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate has a molecular weight of 392.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethylphenyl)phosphanylpentan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 134886469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).