benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate

C28H31O9PS — CID 11387581

IUPACbenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CS(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H31O9PS/c1-23(29)37-27(21-39(32)22-28(30)33-17-24-11-5-2-6-12-24)20-36-38(31,34-18-25-13-7-3-8-14-25)35-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-,39?/m1/s1
InChIKeyINPSHOYTICSHIX-WFZWBVOJSA-N
MW574.59 g/mol
LogP4.97
Rot. Bonds16

About benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate

benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate (PubChem CID 11387581) has the molecular formula C28H31O9PS and a molecular weight of 574.59 g/mol. Its IUPAC name is benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
PubChem CID11387581
Molecular FormulaC28H31O9PS
Molecular Weight574.59 g/mol
Exact Mass574.14
IUPAC Namebenzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
SMILESCC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CS(=O)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H31O9PS/c1-23(29)37-27(21-39(32)22-28(30)33-17-24-11-5-2-6-12-24)20-36-38(31,34-18-25-13-7-3-8-14-25)35-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-,39?/m1/s1
InChIKeyINPSHOYTICSHIX-WFZWBVOJSA-N
XLogP4.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate?
The IUPAC name of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate (CID 11387581) is benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate.
What is the SMILES notation for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate?
The canonical SMILES for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate is CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)CS(=O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate?
The InChIKey is INPSHOYTICSHIX-WFZWBVOJSA-N. The full InChI is InChI=1S/C28H31O9PS/c1-23(29)37-27(21-39(32)22-28(30)33-17-24-11-5-2-6-12-24)20-36-38(31,34-18-25-13-7-3-8-14-25)35-19-26-15-9-4-10-16-26/h2-16,27H,17-22H2,1H3/t27-,39?/m1/s1.
What are the key properties of benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate?
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate has a molecular weight of 574.59 g/mol, XLogP of 4.97, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate is sourced from PubChem (CID 11387581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).