[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene

C16H23O5PS — CID 57043075

IUPAC[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene
SMILESCCOP(=O)(COC1=CCC(S(=O)c2ccccc2)C1)OCC
InChIInChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-14-10-11-16(12-14)23(18)15-8-6-5-7-9-15/h5-10,16H,3-4,11-13H2,1-2H3
InChIKeyIVGKUVRXUUPFDX-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.08
Rot. Bonds9

About [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene

[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene (PubChem CID 57043075) has the molecular formula C16H23O5PS and a molecular weight of 358.40 g/mol. Its IUPAC name is [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene.

Molecular Properties

Compound Name[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene
PubChem CID57043075
Molecular FormulaC16H23O5PS
Molecular Weight358.40 g/mol
Exact Mass358.10
IUPAC Name[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene
SMILESCCOP(=O)(COC1=CCC(S(=O)c2ccccc2)C1)OCC
InChIInChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-14-10-11-16(12-14)23(18)15-8-6-5-7-9-15/h5-10,16H,3-4,11-13H2,1-2H3
InChIKeyIVGKUVRXUUPFDX-UHFFFAOYSA-N
XLogP4.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene
CID 22885220
2-diethoxyphosphorylethylsulfinylbenzene
CID 12956686
1-bromo-3-(diethoxyphosphorylmethoxy)benzene
CID 156817200
[4-(diethoxyphosphorylmethoxy)phenyl]methanol
CID 23257899
ethyl benzenesulfinate
CID 6421224
5-(diethoxyphosphorylmethoxy)-2,3-dihydro-1H-isoindole
CID 59132381
3-(benzenesulfinyl)azetidine
CID 126978660
1-[4-(diethoxyphosphorylmethoxy)phenyl]ethanol
CID 59810700
2-diethoxyphosphorylethylbenzene
CID 3448525
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
CID 71412171
bis(2-(diethoxyphosphorylmethyl)pyridine);platinum(2+);dichloride;hydrate
CID 139065832

Frequently Asked Questions

What is the IUPAC name of [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene?
The IUPAC name of [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene (CID 57043075) is [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene.
What is the SMILES notation for [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene?
The canonical SMILES for [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene is CCOP(=O)(COC1=CCC(S(=O)c2ccccc2)C1)OCC.
What is the InChIKey of [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene?
The InChIKey is IVGKUVRXUUPFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-14-10-11-16(12-14)23(18)15-8-6-5-7-9-15/h5-10,16H,3-4,11-13H2,1-2H3.
What are the key properties of [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene?
[3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene has a molecular weight of 358.40 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethoxyphosphorylmethoxy)cyclopent-3-en-1-yl]sulfinylbenzene is sourced from PubChem (CID 57043075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).