oct-4-yne-2,7-disulfonic acid

C8H14O6S2 — CID 175043464

IUPACoct-4-yne-2,7-disulfonic acid
SMILESCC(CC#CCC(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O6S2/c1-7(15(9,10)11)5-3-4-6-8(2)16(12,13)14/h7-8H,5-6H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyACABBWPYUOXFQJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.32
Rot. Bonds4

About oct-4-yne-2,7-disulfonic acid

oct-4-yne-2,7-disulfonic acid (PubChem CID 175043464) has the molecular formula C8H14O6S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is oct-4-yne-2,7-disulfonic acid.

Molecular Properties

Compound Nameoct-4-yne-2,7-disulfonic acid
PubChem CID175043464
Molecular FormulaC8H14O6S2
Molecular Weight270.33 g/mol
Exact Mass270.02
IUPAC Nameoct-4-yne-2,7-disulfonic acid
SMILESCC(CC#CCC(C)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O6S2/c1-7(15(9,10)11)5-3-4-6-8(2)16(12,13)14/h7-8H,5-6H2,1-2H3,(H,9,10,11)(H,12,13,14)
InChIKeyACABBWPYUOXFQJ-UHFFFAOYSA-N
XLogP0.32
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hex-4-yne-2-sulfonic acid
CID 54044964
5-silylpent-4-yne-2-sulfonic acid
CID 158767942
(2R)-butane-2-sulfonic acid
CID 46398806
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339
CID 87069248
CID 87069248
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
tetradecane-2,13-disulfonic acid
CID 155491142
4-silylbutane-2-sulfonic acid
CID 175153997
(2R)-1-(3,5-difluorophenyl)propane-2-sulfonic acid
CID 165179665
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291

Frequently Asked Questions

What is the IUPAC name of oct-4-yne-2,7-disulfonic acid?
The IUPAC name of oct-4-yne-2,7-disulfonic acid (CID 175043464) is oct-4-yne-2,7-disulfonic acid.
What is the SMILES notation for oct-4-yne-2,7-disulfonic acid?
The canonical SMILES for oct-4-yne-2,7-disulfonic acid is CC(CC#CCC(C)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of oct-4-yne-2,7-disulfonic acid?
The InChIKey is ACABBWPYUOXFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S2/c1-7(15(9,10)11)5-3-4-6-8(2)16(12,13)14/h7-8H,5-6H2,1-2H3,(H,9,10,11)(H,12,13,14).
What are the key properties of oct-4-yne-2,7-disulfonic acid?
oct-4-yne-2,7-disulfonic acid has a molecular weight of 270.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-yne-2,7-disulfonic acid is sourced from PubChem (CID 175043464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).