hepta-1,6-diyne-4,4-disulfonic acid

C7H8O6S2 — CID 89235335

IUPAChepta-1,6-diyne-4,4-disulfonic acid
SMILESC#CCC(CC#C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H8O6S2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h1-2H,5-6H2,(H,8,9,10)(H,11,12,13)
InChIKeyNRMPTFVVUAFZPW-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.50
Rot. Bonds4

About hepta-1,6-diyne-4,4-disulfonic acid

hepta-1,6-diyne-4,4-disulfonic acid (PubChem CID 89235335) has the molecular formula C7H8O6S2 and a molecular weight of 252.27 g/mol. Its IUPAC name is hepta-1,6-diyne-4,4-disulfonic acid.

Molecular Properties

Compound Namehepta-1,6-diyne-4,4-disulfonic acid
PubChem CID89235335
Molecular FormulaC7H8O6S2
Molecular Weight252.27 g/mol
Exact Mass251.98
IUPAC Namehepta-1,6-diyne-4,4-disulfonic acid
SMILESC#CCC(CC#C)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H8O6S2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h1-2H,5-6H2,(H,8,9,10)(H,11,12,13)
InChIKeyNRMPTFVVUAFZPW-UHFFFAOYSA-N
XLogP-0.50
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.50
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'}

Analyze hepta-1,6-diyne-4,4-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-prop-2-ynylpent-4-yne-1,2-disulfonic acid
CID 89235333
6-prop-2-ynylnon-8-yne-1,6-disulfonic acid
CID 89235238
4-prop-2-ynylhepta-1,6-diyn-4-ol
CID 87493647
2-hydroxy-2-methylpent-4-ynoic acid
CID 55302741
2-fluoro-2-prop-2-ynylpropanedioic acid
CID 122239544
2-prop-2-ynylpent-4-yne-1,2-diol
CID 174615889
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
2-methylpent-4-yne-2-sulfinic acid
CID 91422166
2,2-dichloropent-4-ynamide
CID 91210265
formonitrile;trifluoromethanesulfonic acid
CID 87573592
4,4,4-trifluorobut-1-yne
CID 19757496
2,3-bis(prop-2-ynyl)hex-5-yne-1,2,3-triol
CID 175708652

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-diyne-4,4-disulfonic acid?
The IUPAC name of hepta-1,6-diyne-4,4-disulfonic acid (CID 89235335) is hepta-1,6-diyne-4,4-disulfonic acid.
What is the SMILES notation for hepta-1,6-diyne-4,4-disulfonic acid?
The canonical SMILES for hepta-1,6-diyne-4,4-disulfonic acid is C#CCC(CC#C)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of hepta-1,6-diyne-4,4-disulfonic acid?
The InChIKey is NRMPTFVVUAFZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6S2/c1-3-5-7(6-4-2,14(8,9)10)15(11,12)13/h1-2H,5-6H2,(H,8,9,10)(H,11,12,13).
What are the key properties of hepta-1,6-diyne-4,4-disulfonic acid?
hepta-1,6-diyne-4,4-disulfonic acid has a molecular weight of 252.27 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-diyne-4,4-disulfonic acid is sourced from PubChem (CID 89235335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).