prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate

C11H21O7PS — CID 89235451

IUPACprop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCCCCOP(=O)(OC)OC
InChIInChI=1S/C11H21O7PS/c1-4-9-18-20(13,14)11-8-6-5-7-10-17-19(12,15-2)16-3/h1H,5-11H2,2-3H3
InChIKeyGBVHRASASFWZIP-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.94
Rot. Bonds12

About prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate

prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate (PubChem CID 89235451) has the molecular formula C11H21O7PS and a molecular weight of 328.32 g/mol. Its IUPAC name is prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate
PubChem CID89235451
Molecular FormulaC11H21O7PS
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC Nameprop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCCCCOP(=O)(OC)OC
InChIInChI=1S/C11H21O7PS/c1-4-9-18-20(13,14)11-8-6-5-7-10-17-19(12,15-2)16-3/h1H,5-11H2,2-3H3
InChIKeyGBVHRASASFWZIP-UHFFFAOYSA-N
XLogP1.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-ynyl 2-dimethoxyphosphoryloxyethanesulfonate
CID 89235407
prop-2-ynyl 5-methylsulfonyloxypentane-1-sulfonate
CID 89235340
prop-2-ynyl 2-diethoxyphosphoryloxyethanesulfonate
CID 89235767
6-prop-2-ynoxysulfonylhexyl acetate
CID 89235274
prop-2-ynyl 4-diethoxyphosphorylbutane-1-sulfonate
CID 89235549
dimethyl 3-(trimethyl-λ4-sulfanyl)propyl phosphate
CID 146177362
prop-2-ynyl dimethoxyphosphorylmethanesulfonate
CID 89235567
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
3-bromopropyl dimethyl phosphate
CID 156628564
dimethyl 3-sulfanylpropyl phosphate
CID 88756184
hexadecyl octane-1-sulfonate
CID 172859291
propyl bis(prop-2-ynyl) phosphate
CID 23470663

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate?
The IUPAC name of prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate (CID 89235451) is prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate.
What is the SMILES notation for prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate?
The canonical SMILES for prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate is C#CCOS(=O)(=O)CCCCCCOP(=O)(OC)OC.
What is the InChIKey of prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate?
The InChIKey is GBVHRASASFWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21O7PS/c1-4-9-18-20(13,14)11-8-6-5-7-10-17-19(12,15-2)16-3/h1H,5-11H2,2-3H3.
What are the key properties of prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate?
prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate has a molecular weight of 328.32 g/mol, XLogP of 1.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 6-dimethoxyphosphoryloxyhexane-1-sulfonate is sourced from PubChem (CID 89235451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).