bis(prop-2-ynyl) methanedisulfonate

C7H8O6S2 — CID 89258326

IUPACbis(prop-2-ynyl) methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OCC#C
InChIInChI=1S/C7H8O6S2/c1-3-5-12-14(8,9)7-15(10,11)13-6-4-2/h1-2H,5-7H2
InChIKeyUDKNLHZJCQMGMW-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.10
Rot. Bonds6

About bis(prop-2-ynyl) methanedisulfonate

bis(prop-2-ynyl) methanedisulfonate (PubChem CID 89258326) has the molecular formula C7H8O6S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is bis(prop-2-ynyl) methanedisulfonate.

Molecular Properties

Compound Namebis(prop-2-ynyl) methanedisulfonate
PubChem CID89258326
Molecular FormulaC7H8O6S2
Molecular Weight252.27 g/mol
Exact Mass251.98
IUPAC Namebis(prop-2-ynyl) methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OCC#C
InChIInChI=1S/C7H8O6S2/c1-3-5-12-14(8,9)7-15(10,11)13-6-4-2/h1-2H,5-7H2
InChIKeyUDKNLHZJCQMGMW-UHFFFAOYSA-N
XLogP-1.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 18019
CID 18019
CID 305925
CID 305925
CID 11378578
CID 11378578
CID 11051825
CID 11051825
CID 11469402
CID 11469402
CID 12634968
CID 12634968
CID 23117684
CID 23117684
CID 53471718
CID 53471718
CID 54283097
CID 54283097
CID 86674070
CID 86674070
CID 87373682
CID 87373682
CID 87856101
CID 87856101

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-ynyl) methanedisulfonate?
The IUPAC name of bis(prop-2-ynyl) methanedisulfonate (CID 89258326) is bis(prop-2-ynyl) methanedisulfonate.
What is the SMILES notation for bis(prop-2-ynyl) methanedisulfonate?
The canonical SMILES for bis(prop-2-ynyl) methanedisulfonate is C#CCOS(=O)(=O)CS(=O)(=O)OCC#C.
What is the InChIKey of bis(prop-2-ynyl) methanedisulfonate?
The InChIKey is UDKNLHZJCQMGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S2/c1-3-5-12-14(8,9)7-15(10,11)13-6-4-2/h1-2H,5-7H2.
What are the key properties of bis(prop-2-ynyl) methanedisulfonate?
bis(prop-2-ynyl) methanedisulfonate has a molecular weight of 252.27 g/mol, XLogP of -1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-ynyl) methanedisulfonate is sourced from PubChem (CID 89258326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).