di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate

C14H23O6PS — CID 10893487

IUPACdi(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C14H23O6PS/c1-11(2)19-21(15,20-12(3)4)10-18-22(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyZAAQMNVHSKISRP-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.70
Rot. Bonds8

About di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate

di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate (PubChem CID 10893487) has the molecular formula C14H23O6PS and a molecular weight of 350.37 g/mol. Its IUPAC name is di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedi(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate
PubChem CID10893487
Molecular FormulaC14H23O6PS
Molecular Weight350.37 g/mol
Exact Mass350.10
IUPAC Namedi(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCP(=O)(OC(C)C)OC(C)C)cc1
InChIInChI=1S/C14H23O6PS/c1-11(2)19-21(15,20-12(3)4)10-18-22(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3
InChIKeyZAAQMNVHSKISRP-UHFFFAOYSA-N
XLogP3.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate?
The IUPAC name of di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate (CID 10893487) is di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCP(=O)(OC(C)C)OC(C)C)cc1.
What is the InChIKey of di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate?
The InChIKey is ZAAQMNVHSKISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O6PS/c1-11(2)19-21(15,20-12(3)4)10-18-22(16,17)14-8-6-13(5)7-9-14/h6-9,11-12H,10H2,1-5H3.
What are the key properties of di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate?
di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate has a molecular weight of 350.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)phosphorylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10893487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).