3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid

C8H14O4S — CID 175801605

IUPAC3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
SMILESC#CC(C)(C)OCCCS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-4-8(2,3)12-6-5-7-13(9,10)11/h1H,5-7H2,2-3H3,(H,9,10,11)
InChIKeyYSFQMKFSWSVDQP-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.69
Rot. Bonds5

About 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid

3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid (PubChem CID 175801605) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
PubChem CID175801605
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
SMILESC#CC(C)(C)OCCCS(=O)(=O)O
InChIInChI=1S/C8H14O4S/c1-4-8(2,3)12-6-5-7-13(9,10)11/h1H,5-7H2,2-3H3,(H,9,10,11)
InChIKeyYSFQMKFSWSVDQP-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
3-chlorooxypropane-1-sulfonic acid
CID 22078943
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
5-ethoxy-5-methylhexane-1-sulfonic acid
CID 139351532
sodium;hydride;10-(trifluoromethoxy)decane-1-sulfonic acid
CID 173066586
2-(2-methylbut-3-yn-2-yloxy)acetate
CID 23497494
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
3-formyloxypropane-1-sulfonic acid
CID 87529838
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid (CID 175801605) is 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid is C#CC(C)(C)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid?
The InChIKey is YSFQMKFSWSVDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-4-8(2,3)12-6-5-7-13(9,10)11/h1H,5-7H2,2-3H3,(H,9,10,11).
What are the key properties of 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid?
3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid has a molecular weight of 206.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid is sourced from PubChem (CID 175801605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).