[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene

C16H23O5PS — CID 22885220

IUPAC[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene
SMILESCCOP(=O)(CO[C@@H]1CC=C[C@H]1S(=O)c1ccccc1)OCC
InChIInChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-15-11-8-12-16(15)23(18)14-9-6-5-7-10-14/h5-10,12,15-16H,3-4,11,13H2,1-2H3/t15-,16-,23?/m1/s1
InChIKeyWGQLIKVVDSOIBA-LHVRJDQKSA-N
MW358.40 g/mol
LogP3.73
Rot. Bonds9

About [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene

[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene (PubChem CID 22885220) has the molecular formula C16H23O5PS and a molecular weight of 358.40 g/mol. Its IUPAC name is [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene.

Molecular Properties

Compound Name[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene
PubChem CID22885220
Molecular FormulaC16H23O5PS
Molecular Weight358.40 g/mol
Exact Mass358.10
IUPAC Name[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene
SMILESCCOP(=O)(CO[C@@H]1CC=C[C@H]1S(=O)c1ccccc1)OCC
InChIInChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-15-11-8-12-16(15)23(18)14-9-6-5-7-10-14/h5-10,12,15-16H,3-4,11,13H2,1-2H3/t15-,16-,23?/m1/s1
InChIKeyWGQLIKVVDSOIBA-LHVRJDQKSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene?
The IUPAC name of [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene (CID 22885220) is [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene.
What is the SMILES notation for [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene?
The canonical SMILES for [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene is CCOP(=O)(CO[C@@H]1CC=C[C@H]1S(=O)c1ccccc1)OCC.
What is the InChIKey of [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene?
The InChIKey is WGQLIKVVDSOIBA-LHVRJDQKSA-N. The full InChI is InChI=1S/C16H23O5PS/c1-3-20-22(17,21-4-2)13-19-15-11-8-12-16(15)23(18)14-9-6-5-7-10-14/h5-10,12,15-16H,3-4,11,13H2,1-2H3/t15-,16-,23?/m1/s1.
What are the key properties of [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene?
[(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene has a molecular weight of 358.40 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-(diethoxyphosphorylmethoxy)cyclopent-2-en-1-yl]sulfinylbenzene is sourced from PubChem (CID 22885220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).