dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate

C22H20NO7PS — CID 10479967

IUPACdibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate
SMILESO=C1c2ccccc2S(=O)(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H20NO7PS/c24-22-20-13-7-8-14-21(20)32(26,27)23(22)17-30-31(25,28-15-18-9-3-1-4-10-18)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyUJMDCPGCQBRYQZ-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.35
Rot. Bonds9

About dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate

dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate (PubChem CID 10479967) has the molecular formula C22H20NO7PS and a molecular weight of 473.44 g/mol. Its IUPAC name is dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate.

Molecular Properties

Compound Namedibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate
PubChem CID10479967
Molecular FormulaC22H20NO7PS
Molecular Weight473.44 g/mol
Exact Mass473.07
IUPAC Namedibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate
SMILESO=C1c2ccccc2S(=O)(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H20NO7PS/c24-22-20-13-7-8-14-21(20)32(26,27)23(22)17-30-31(25,28-15-18-9-3-1-4-10-18)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2
InChIKeyUJMDCPGCQBRYQZ-UHFFFAOYSA-N
XLogP4.35
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate?
The IUPAC name of dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate (CID 10479967) is dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate.
What is the SMILES notation for dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate?
The canonical SMILES for dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate is O=C1c2ccccc2S(=O)(=O)N1COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate?
The InChIKey is UJMDCPGCQBRYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO7PS/c24-22-20-13-7-8-14-21(20)32(26,27)23(22)17-30-31(25,28-15-18-9-3-1-4-10-18)29-16-19-11-5-2-6-12-19/h1-14H,15-17H2.
What are the key properties of dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate?
dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate has a molecular weight of 473.44 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl phosphate is sourced from PubChem (CID 10479967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).