6-prop-2-ynylnon-8-yne-1,6-disulfonic acid

C12H18O6S2 — CID 89235238

IUPAC6-prop-2-ynylnon-8-yne-1,6-disulfonic acid
SMILESC#CCC(CC#C)(CCCCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-3-8-12(9-4-2,20(16,17)18)10-6-5-7-11-19(13,14)15/h1-2H,5-11H2,(H,13,14,15)(H,16,17,18)
InChIKeyMCENTBYRWXUMRC-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.11
Rot. Bonds9

About 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid

6-prop-2-ynylnon-8-yne-1,6-disulfonic acid (PubChem CID 89235238) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid.

Molecular Properties

Compound Name6-prop-2-ynylnon-8-yne-1,6-disulfonic acid
PubChem CID89235238
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name6-prop-2-ynylnon-8-yne-1,6-disulfonic acid
SMILESC#CCC(CC#C)(CCCCCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H18O6S2/c1-3-8-12(9-4-2,20(16,17)18)10-6-5-7-11-19(13,14)15/h1-2H,5-11H2,(H,13,14,15)(H,16,17,18)
InChIKeyMCENTBYRWXUMRC-UHFFFAOYSA-N
XLogP1.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

octane-1,8-disulfonic acid
CID 18172926
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
pentane-1,5-disulfonic acid;hydrate
CID 133062445
azane;7,7,7-trifluoroheptane-1-sulfonic acid
CID 171928985
azane;9,9,9-trifluorononane-1-sulfonic acid
CID 171929032
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
strontium;hexane-1,6-disulfonic acid;hydride
CID 173065455
hepta-1,6-diyne-4,4-disulfonic acid
CID 89235335
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
butane-1,4-disulfonic acid;ethene
CID 173210763

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid?
The IUPAC name of 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid (CID 89235238) is 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid.
What is the SMILES notation for 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid?
The canonical SMILES for 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid is C#CCC(CC#C)(CCCCCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid?
The InChIKey is MCENTBYRWXUMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-3-8-12(9-4-2,20(16,17)18)10-6-5-7-11-19(13,14)15/h1-2H,5-11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid?
6-prop-2-ynylnon-8-yne-1,6-disulfonic acid has a molecular weight of 322.40 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-ynylnon-8-yne-1,6-disulfonic acid is sourced from PubChem (CID 89235238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).