phenyl 2-diethoxyphosphanylethanesulfonate

C12H19O5PS — CID 90443588

IUPACphenyl 2-diethoxyphosphanylethanesulfonate
SMILESCCOP(CCS(=O)(=O)Oc1ccccc1)OCC
InChIInChI=1S/C12H19O5PS/c1-3-15-18(16-4-2)10-11-19(13,14)17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyLYCIJNMVLNLBDZ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.78
Rot. Bonds9

About phenyl 2-diethoxyphosphanylethanesulfonate

phenyl 2-diethoxyphosphanylethanesulfonate (PubChem CID 90443588) has the molecular formula C12H19O5PS and a molecular weight of 306.32 g/mol. Its IUPAC name is phenyl 2-diethoxyphosphanylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-diethoxyphosphanylethanesulfonate
PubChem CID90443588
Molecular FormulaC12H19O5PS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Namephenyl 2-diethoxyphosphanylethanesulfonate
SMILESCCOP(CCS(=O)(=O)Oc1ccccc1)OCC
InChIInChI=1S/C12H19O5PS/c1-3-15-18(16-4-2)10-11-19(13,14)17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyLYCIJNMVLNLBDZ-UHFFFAOYSA-N
XLogP2.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

diphenyl ethane-1,2-disulfonate
CID 4219954
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
phenyl 3-oxohexane-1-sulfonate
CID 102166879
phenyl dodecane-1-sulfonate;titanium
CID 174899934
sodium;hydride;phenyl 2-aminoethanesulfonate
CID 174682158
phenyl 2-deuterioethanesulfonate
CID 174539680
phenyl 5-cyanopentane-1-sulfonate
CID 11459445
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
phenyl 3-methyldodecane-1-sulfonate
CID 57290544
sodium;hydride;oxirane;phenyl dodecane-1-sulfonate
CID 174794479
ethyl-oxo-phenoxy-sulfanylidene-λ6-sulfane
CID 139915928
sodium;hydride;phenyl 3,3-bis(sulfanyl)propane-1-sulfonate
CID 174053492

Frequently Asked Questions

What is the IUPAC name of phenyl 2-diethoxyphosphanylethanesulfonate?
The IUPAC name of phenyl 2-diethoxyphosphanylethanesulfonate (CID 90443588) is phenyl 2-diethoxyphosphanylethanesulfonate.
What is the SMILES notation for phenyl 2-diethoxyphosphanylethanesulfonate?
The canonical SMILES for phenyl 2-diethoxyphosphanylethanesulfonate is CCOP(CCS(=O)(=O)Oc1ccccc1)OCC.
What is the InChIKey of phenyl 2-diethoxyphosphanylethanesulfonate?
The InChIKey is LYCIJNMVLNLBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O5PS/c1-3-15-18(16-4-2)10-11-19(13,14)17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of phenyl 2-diethoxyphosphanylethanesulfonate?
phenyl 2-diethoxyphosphanylethanesulfonate has a molecular weight of 306.32 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-diethoxyphosphanylethanesulfonate is sourced from PubChem (CID 90443588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).