[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate

C13H19O6PS — CID 57478700

IUPAC[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
SMILESCC(C)OC(OC(C)C)(OS(=O)(=O)c1ccccc1)P=O
InChIInChI=1S/C13H19O6PS/c1-10(2)17-13(20-14,18-11(3)4)19-21(15,16)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyQZPJTFQGLCRYNW-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.14
Rot. Bonds8

About [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate

[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate (PubChem CID 57478700) has the molecular formula C13H19O6PS and a molecular weight of 334.33 g/mol. Its IUPAC name is [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate.

Molecular Properties

Compound Name[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
PubChem CID57478700
Molecular FormulaC13H19O6PS
Molecular Weight334.33 g/mol
Exact Mass334.06
IUPAC Name[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate
SMILESCC(C)OC(OC(C)C)(OS(=O)(=O)c1ccccc1)P=O
InChIInChI=1S/C13H19O6PS/c1-10(2)17-13(20-14,18-11(3)4)19-21(15,16)12-8-6-5-7-9-12/h5-11H,1-4H3
InChIKeyQZPJTFQGLCRYNW-UHFFFAOYSA-N
XLogP3.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
triethylazanium;trifluoromethyl benzenesulfonate
CID 157198377
[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
CID 87297204
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
pentan-2-yl benzenesulfonate
CID 89440209
sodium sulfido benzenesulfonate
CID 58825267
CID 87966251
CID 87966251
4-propan-2-yloxybutyl benzenesulfonate
CID 139894253
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
tris(2-methylpropyl)silyl benzenesulfonate
CID 21103001

Frequently Asked Questions

What is the IUPAC name of [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate?
The IUPAC name of [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate (CID 57478700) is [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate.
What is the SMILES notation for [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate?
The canonical SMILES for [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate is CC(C)OC(OC(C)C)(OS(=O)(=O)c1ccccc1)P=O.
What is the InChIKey of [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate?
The InChIKey is QZPJTFQGLCRYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O6PS/c1-10(2)17-13(20-14,18-11(3)4)19-21(15,16)12-8-6-5-7-9-12/h5-11H,1-4H3.
What are the key properties of [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate?
[phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate has a molecular weight of 334.33 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [phosphoroso-di(propan-2-yloxy)methyl] benzenesulfonate is sourced from PubChem (CID 57478700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).