3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide

C16H17O7PS — CID 175695056

IUPAC3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide
SMILESO=P(OOc1ccccc1)(OOc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17O7PS/c17-24(16-11-12-25(18,19)13-16,22-20-14-7-3-1-4-8-14)23-21-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyMPLNJNDIOFAFLU-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.39
Rot. Bonds7

About 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide

3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide (PubChem CID 175695056) has the molecular formula C16H17O7PS and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide
PubChem CID175695056
Molecular FormulaC16H17O7PS
Molecular Weight384.35 g/mol
Exact Mass384.04
IUPAC Name3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide
SMILESO=P(OOc1ccccc1)(OOc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H17O7PS/c17-24(16-11-12-25(18,19)13-16,22-20-14-7-3-1-4-8-14)23-21-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyMPLNJNDIOFAFLU-UHFFFAOYSA-N
XLogP3.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-dimethoxyphosphorylthiolane 1,1-dioxide
CID 3733343
4-phenoxythiane 1,1-dioxide
CID 141273372
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
3-diphenylphosphorylsulfanylthiolane 1,1-dioxide
CID 151776421
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
1-(1,1-dioxothiolan-3-yl)-3-(4-phenoxyphenyl)thiourea
CID 4968946
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-3-phenoxybenzamide
CID 51417817
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]-2-phenoxyacetamide
CID 113042936
3-methylthiolane 1,1-dioxide;toluene
CID 70637540

Frequently Asked Questions

What is the IUPAC name of 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide?
The IUPAC name of 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide (CID 175695056) is 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide.
What is the SMILES notation for 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide?
The canonical SMILES for 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide is O=P(OOc1ccccc1)(OOc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide?
The InChIKey is MPLNJNDIOFAFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O7PS/c17-24(16-11-12-25(18,19)13-16,22-20-14-7-3-1-4-8-14)23-21-15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide?
3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide has a molecular weight of 384.35 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bis(phenylperoxy)phosphorylthiolane 1,1-dioxide is sourced from PubChem (CID 175695056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).