[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate

C21H23O3PS — CID 71368115

IUPAC[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OP(C)(C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H23O3PS/c1-18-14-16-21(17-15-18)26(22,23)24-25(2,3,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyKXJNWEBPRZRZAM-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.08
Rot. Bonds5

About [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate

[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate (PubChem CID 71368115) has the molecular formula C21H23O3PS and a molecular weight of 386.45 g/mol. Its IUPAC name is [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
PubChem CID71368115
Molecular FormulaC21H23O3PS
Molecular Weight386.45 g/mol
Exact Mass386.11
IUPAC Name[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OP(C)(C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H23O3PS/c1-18-14-16-21(17-15-18)26(22,23)24-25(2,3,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3
InChIKeyKXJNWEBPRZRZAM-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172832432
CID 172832432
dimethyl 5-[methyl-(4-methylphenyl)sulfonyloxy-diphenyl-lambda5-phosphanyl]benzene-1,3-dicarboxylate
CID 14548452
methyl 2-[(4-methylphenyl)sulfonyloxy-triphenyl-λ5-phosphanyl]acetate
CID 12066018
methyl 4-[2-[(4-methoxycarbonylphenyl)-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]ethyl-(4-methylphenyl)sulfonyloxy-diphenyl-λ5-phosphanyl]benzoate
CID 88626451
[(E)-benzylideneamino] 4-methylbenzenesulfonate
CID 20702846
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
(2-oxo-1-pyridinyl) 4-methylbenzenesulfonate
CID 19099974
diphenylalumanyl 4-methylbenzenesulfonate
CID 139725088
pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862

Frequently Asked Questions

What is the IUPAC name of [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate?
The IUPAC name of [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate (CID 71368115) is [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OP(C)(C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate?
The InChIKey is KXJNWEBPRZRZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O3PS/c1-18-14-16-21(17-15-18)26(22,23)24-25(2,3,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17H,1-3H3.
What are the key properties of [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate?
[dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate has a molecular weight of 386.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(diphenyl)-λ5-phosphanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71368115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).