prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate

C11H21O6PS — CID 89235549

IUPACprop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCCP(=O)(OCC)OCC
InChIInChI=1S/C11H21O6PS/c1-4-9-17-19(13,14)11-8-7-10-18(12,15-5-2)16-6-3/h1H,5-11H2,2-3H3
InChIKeyHBMFRVIAJNWHSZ-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.01
Rot. Bonds11

About prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate

prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate (PubChem CID 89235549) has the molecular formula C11H21O6PS and a molecular weight of 312.32 g/mol. Its IUPAC name is prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
PubChem CID89235549
Molecular FormulaC11H21O6PS
Molecular Weight312.32 g/mol
Exact Mass312.08
IUPAC Nameprop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCCP(=O)(OCC)OCC
InChIInChI=1S/C11H21O6PS/c1-4-9-17-19(13,14)11-8-7-10-18(12,15-5-2)16-6-3/h1H,5-11H2,2-3H3
InChIKeyHBMFRVIAJNWHSZ-UHFFFAOYSA-N
XLogP2.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
CID 89235767
prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate
CID 89235451
prop-2-ynyl 5-methylsulfonyloxypentane-1-sulfonate
CID 89235340
3-[2-[2-[2-[2-[2-[2-[2-(2-diethoxyphosphorylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-yne
CID 130320253
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
CID 89235407
1-diethoxyphosphorylundecane
CID 57360026
1-diethoxyphosphoryldecane
CID 2773697
prop-2-ynyl dimethoxyphosphorylmethanesulfonate
CID 89235567
5-diethoxyphosphorylpentanenitrile
CID 54374059
6-prop-2-ynoxysulfonylhexyl acetate
CID 89235274
2-diethoxyphosphorylethanesulfonic acid
CID 14904485

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate?
The IUPAC name of prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate (CID 89235549) is prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate.
What is the SMILES notation for prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate?
The canonical SMILES for prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate is C#CCOS(=O)(=O)CCCCP(=O)(OCC)OCC.
What is the InChIKey of prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate?
The InChIKey is HBMFRVIAJNWHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O6PS/c1-4-9-17-19(13,14)11-8-7-10-18(12,15-5-2)16-6-3/h1H,5-11H2,2-3H3.
What are the key properties of prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate?
prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate has a molecular weight of 312.32 g/mol, XLogP of 2.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate is sourced from PubChem (CID 89235549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).