2-prop-2-ynylpent-4-yne-1,2-disulfonic acid

C8H10O6S2 — CID 89235333

IUPAC2-prop-2-ynylpent-4-yne-1,2-disulfonic acid
SMILESC#CCC(CC#C)(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-3-5-8(6-4-2,16(12,13)14)7-15(9,10)11/h1-2H,5-7H2,(H,9,10,11)(H,12,13,14)
InChIKeyWTNGCCWOZGJVAA-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.45
Rot. Bonds5

About 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid

2-prop-2-ynylpent-4-yne-1,2-disulfonic acid (PubChem CID 89235333) has the molecular formula C8H10O6S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid.

Molecular Properties

Compound Name2-prop-2-ynylpent-4-yne-1,2-disulfonic acid
PubChem CID89235333
Molecular FormulaC8H10O6S2
Molecular Weight266.30 g/mol
Exact Mass265.99
IUPAC Name2-prop-2-ynylpent-4-yne-1,2-disulfonic acid
SMILESC#CCC(CC#C)(CS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H10O6S2/c1-3-5-8(6-4-2,16(12,13)14)7-15(9,10)11/h1-2H,5-7H2,(H,9,10,11)(H,12,13,14)
InChIKeyWTNGCCWOZGJVAA-UHFFFAOYSA-N
XLogP-0.45
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.45
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

6-prop-2-ynylnon-8-yne-1,6-disulfonic acid
CID 89235238
hepta-1,6-diyne-4,4-disulfonic acid
CID 89235335
ethane-1,1,1,2-tetrasulfonic acid
CID 22184362
2-(hydroxymethyl)-2-sulfanylbut-3-yne-1-sulfonic acid
CID 174433412
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
3-ethylpentane-3-sulfonic acid
CID 20540424
2,2,2-trifluoroethanesulfonic acid;hydrochloride
CID 88652100
2-hydroxy-2-methylpropane-1-sulfonic acid
CID 18457605
2,2-dihydroxypropane-1-sulfonic acid
CID 141290774
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2,2-diamino-2-sulfanylethanesulfonic acid
CID 174638560
sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid?
The IUPAC name of 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid (CID 89235333) is 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid.
What is the SMILES notation for 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid?
The canonical SMILES for 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid is C#CCC(CC#C)(CS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid?
The InChIKey is WTNGCCWOZGJVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O6S2/c1-3-5-8(6-4-2,16(12,13)14)7-15(9,10)11/h1-2H,5-7H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid?
2-prop-2-ynylpent-4-yne-1,2-disulfonic acid has a molecular weight of 266.30 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylpent-4-yne-1,2-disulfonic acid is sourced from PubChem (CID 89235333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).