5-sulfooxyhex-3-yn-2-yl sulfite

C6H9O7S2- — CID 118684576

IUPAC5-sulfooxyhex-3-yn-2-yl sulfite
SMILESCC(C#CC(C)OS(=O)(=O)O)OS(=O)[O-]
InChIInChI=1S/C6H10O7S2/c1-5(12-14(7)8)3-4-6(2)13-15(9,10)11/h5-6H,1-2H3,(H,7,8)(H,9,10,11)/p-1
InChIKeyZARWPVJUJYSTCZ-UHFFFAOYSA-M
MW257.26 g/mol
LogP-0.60
Rot. Bonds4

About 5-sulfooxyhex-3-yn-2-yl sulfite

5-sulfooxyhex-3-yn-2-yl sulfite (PubChem CID 118684576) has the molecular formula C6H9O7S2- and a molecular weight of 257.26 g/mol. Its IUPAC name is 5-sulfooxyhex-3-yn-2-yl sulfite.

Molecular Properties

Compound Name5-sulfooxyhex-3-yn-2-yl sulfite
PubChem CID118684576
Molecular FormulaC6H9O7S2-
Molecular Weight257.26 g/mol
Exact Mass256.98
IUPAC Name5-sulfooxyhex-3-yn-2-yl sulfite
SMILESCC(C#CC(C)OS(=O)(=O)O)OS(=O)[O-]
InChIInChI=1S/C6H10O7S2/c1-5(12-14(7)8)3-4-6(2)13-15(9,10)11/h5-6H,1-2H3,(H,7,8)(H,9,10,11)/p-1
InChIKeyZARWPVJUJYSTCZ-UHFFFAOYSA-M
XLogP-0.60
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl hydrogen sulfate;zirconium
CID 175368295
3-methylbutan-2-yl hydrogen sulfate
CID 87155723
5-ethenylsulfonyloxyhex-3-yn-2-yl ethenesulfonate
CID 87857105
1,2,2-trisulfooxyethyl hydrogen sulfate
CID 118687560
4-methylpentan-2-yl sulfite
CID 57157047
1-aminopropan-2-yl sulfite
CID 174396129
guanidine;propan-2-yl hydrogen sulfate
CID 175078270
1-hydroxypropyl sulfite
CID 20545655
1,2,2-trifluoroethyl hydrogen sulfate
CID 23283868
[hydroxy(methoxy)methyl] hydrogen sulfate
CID 88715714
sulfuric acid;tetramethylphosphanium
CID 87132357
pentan-2-yl hydrogen sulfate
CID 23335662

Frequently Asked Questions

What is the IUPAC name of 5-sulfooxyhex-3-yn-2-yl sulfite?
The IUPAC name of 5-sulfooxyhex-3-yn-2-yl sulfite (CID 118684576) is 5-sulfooxyhex-3-yn-2-yl sulfite.
What is the SMILES notation for 5-sulfooxyhex-3-yn-2-yl sulfite?
The canonical SMILES for 5-sulfooxyhex-3-yn-2-yl sulfite is CC(C#CC(C)OS(=O)(=O)O)OS(=O)[O-].
What is the InChIKey of 5-sulfooxyhex-3-yn-2-yl sulfite?
The InChIKey is ZARWPVJUJYSTCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O7S2/c1-5(12-14(7)8)3-4-6(2)13-15(9,10)11/h5-6H,1-2H3,(H,7,8)(H,9,10,11)/p-1.
What are the key properties of 5-sulfooxyhex-3-yn-2-yl sulfite?
5-sulfooxyhex-3-yn-2-yl sulfite has a molecular weight of 257.26 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfooxyhex-3-yn-2-yl sulfite is sourced from PubChem (CID 118684576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).