prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate

C7H12O6S2 — CID 86674070

IUPACprop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C7H12O6S2/c1-3-5-13-15(10,11)7-4-6-12-14(2,8)9/h1H,4-7H2,2H3
InChIKeyZABYXDJJZXZVSO-UHFFFAOYSA-N
MW256.30 g/mol
LogP-0.67
Rot. Bonds7

About prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate

prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate (PubChem CID 86674070) has the molecular formula C7H12O6S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate
PubChem CID86674070
Molecular FormulaC7H12O6S2
Molecular Weight256.30 g/mol
Exact Mass256.01
IUPAC Nameprop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate
SMILESC#CCOS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C7H12O6S2/c1-3-5-13-15(10,11)7-4-6-12-14(2,8)9/h1H,4-7H2,2H3
InChIKeyZABYXDJJZXZVSO-UHFFFAOYSA-N
XLogP-0.67
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate?
The IUPAC name of prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate (CID 86674070) is prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate.
What is the SMILES notation for prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate?
The canonical SMILES for prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate is C#CCOS(=O)(=O)CCCOS(C)(=O)=O.
What is the InChIKey of prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate?
The InChIKey is ZABYXDJJZXZVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S2/c1-3-5-13-15(10,11)7-4-6-12-14(2,8)9/h1H,4-7H2,2H3.
What are the key properties of prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate?
prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate has a molecular weight of 256.30 g/mol, XLogP of -0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-methylsulfonyloxypropane-1-sulfonate is sourced from PubChem (CID 86674070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).