benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate

C26H29O8PS — CID 11398472

IUPACbenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate
SMILESO=C(CS(=O)C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29O8PS/c27-25(20-36(30)21-26(28)31-16-22-10-4-1-5-11-22)19-34-35(29,32-17-23-12-6-2-7-13-23)33-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,36?/m1/s1
InChIKeyBFRIKMBFSDLBHX-NNHKGWTCSA-N
MW532.55 g/mol
LogP4.40
Rot. Bonds15

About benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate

benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate (PubChem CID 11398472) has the molecular formula C26H29O8PS and a molecular weight of 532.55 g/mol. Its IUPAC name is benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate
PubChem CID11398472
Molecular FormulaC26H29O8PS
Molecular Weight532.55 g/mol
Exact Mass532.13
IUPAC Namebenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate
SMILESO=C(CS(=O)C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29O8PS/c27-25(20-36(30)21-26(28)31-16-22-10-4-1-5-11-22)19-34-35(29,32-17-23-12-6-2-7-13-23)33-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,36?/m1/s1
InChIKeyBFRIKMBFSDLBHX-NNHKGWTCSA-N
XLogP4.40
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate 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 benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate?
The IUPAC name of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate (CID 11398472) is benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate.
What is the SMILES notation for benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate?
The canonical SMILES for benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate is O=C(CS(=O)C[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate?
The InChIKey is BFRIKMBFSDLBHX-NNHKGWTCSA-N. The full InChI is InChI=1S/C26H29O8PS/c27-25(20-36(30)21-26(28)31-16-22-10-4-1-5-11-22)19-34-35(29,32-17-23-12-6-2-7-13-23)33-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-,36?/m1/s1.
What are the key properties of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate?
benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate has a molecular weight of 532.55 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfinylacetate is sourced from PubChem (CID 11398472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).