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

C26H29O7PS — CID 11283733

IUPACbenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate
SMILESO=C(CSC[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29O7PS/c27-25(20-35-21-26(28)30-16-22-10-4-1-5-11-22)19-33-34(29,31-17-23-12-6-2-7-13-23)32-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-/m1/s1
InChIKeyUEHZMHOKCJGBPP-RUZDIDTESA-N
MW516.55 g/mol
LogP5.38
Rot. Bonds15

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

benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate (PubChem CID 11283733) has the molecular formula C26H29O7PS and a molecular weight of 516.55 g/mol. Its IUPAC name is benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate
PubChem CID11283733
Molecular FormulaC26H29O7PS
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Namebenzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate
SMILESO=C(CSC[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29O7PS/c27-25(20-35-21-26(28)30-16-22-10-4-1-5-11-22)19-33-34(29,31-17-23-12-6-2-7-13-23)32-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-/m1/s1
InChIKeyUEHZMHOKCJGBPP-RUZDIDTESA-N
XLogP5.38
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate?
The IUPAC name of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate (CID 11283733) is benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate?
The canonical SMILES for benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate is O=C(CSC[C@H](O)COP(=O)(OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate?
The InChIKey is UEHZMHOKCJGBPP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H29O7PS/c27-25(20-35-21-26(28)30-16-22-10-4-1-5-11-22)19-33-34(29,31-17-23-12-6-2-7-13-23)32-18-24-14-8-3-9-15-24/h1-15,25,27H,16-21H2/t25-/m1/s1.
What are the key properties of benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate?
benzyl 2-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-hydroxypropyl]sulfanylacetate has a molecular weight of 516.55 g/mol, XLogP of 5.38, 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]sulfanylacetate is sourced from PubChem (CID 11283733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).