[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate

C18H25O3PS — CID 139937907

IUPAC[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)OP(C)(C)(C)Cc1ccccc1
InChIInChI=1S/C18H25O3PS/c1-15-10-9-11-16(2)18(15)23(19,20)21-22(3,4,5)14-17-12-7-6-8-13-17/h6-13H,14H2,1-5H3
InChIKeyJDNWGADCTCOKKR-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.57
Rot. Bonds5

About [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate

[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate (PubChem CID 139937907) has the molecular formula C18H25O3PS and a molecular weight of 352.44 g/mol. Its IUPAC name is [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate
PubChem CID139937907
Molecular FormulaC18H25O3PS
Molecular Weight352.44 g/mol
Exact Mass352.13
IUPAC Name[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate
SMILESCc1cccc(C)c1S(=O)(=O)OP(C)(C)(C)Cc1ccccc1
InChIInChI=1S/C18H25O3PS/c1-15-10-9-11-16(2)18(15)23(19,20)21-22(3,4,5)14-17-12-7-6-8-13-17/h6-13H,14H2,1-5H3
InChIKeyJDNWGADCTCOKKR-UHFFFAOYSA-N
XLogP4.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate?
The IUPAC name of [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate (CID 139937907) is [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate.
What is the SMILES notation for [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate?
The canonical SMILES for [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate is Cc1cccc(C)c1S(=O)(=O)OP(C)(C)(C)Cc1ccccc1.
What is the InChIKey of [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate?
The InChIKey is JDNWGADCTCOKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25O3PS/c1-15-10-9-11-16(2)18(15)23(19,20)21-22(3,4,5)14-17-12-7-6-8-13-17/h6-13H,14H2,1-5H3.
What are the key properties of [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate?
[benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate has a molecular weight of 352.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(trimethyl)-λ5-phosphanyl] 2,6-dimethylbenzenesulfonate is sourced from PubChem (CID 139937907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).