but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid

C12H12F4O7S — CID 87347581

IUPACbut-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
SMILESCS(=O)(=O)O.O=C(O)c1c(F)c(F)cc(F)c1F.OCC#CCO
InChIInChI=1S/C7H2F4O2.C4H6O2.CH4O3S/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;5-3-1-2-4-6;1-5(2,3)4/h1H,(H,12,13);5-6H,3-4H2;1H3,(H,2,3,4)
InChIKeyUUVKQRVTUVASRL-UHFFFAOYSA-N
MW376.28 g/mol
LogP0.42
Rot. Bonds1

About but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid

but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid (PubChem CID 87347581) has the molecular formula C12H12F4O7S and a molecular weight of 376.28 g/mol. Its IUPAC name is but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Namebut-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
PubChem CID87347581
Molecular FormulaC12H12F4O7S
Molecular Weight376.28 g/mol
Exact Mass376.02
IUPAC Namebut-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
SMILESCS(=O)(=O)O.O=C(O)c1c(F)c(F)cc(F)c1F.OCC#CCO
InChIInChI=1S/C7H2F4O2.C4H6O2.CH4O3S/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;5-3-1-2-4-6;1-5(2,3)4/h1H,(H,12,13);5-6H,3-4H2;1H3,(H,2,3,4)
InChIKeyUUVKQRVTUVASRL-UHFFFAOYSA-N
XLogP0.42
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid (CID 87347581) is but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid is CS(=O)(=O)O.O=C(O)c1c(F)c(F)cc(F)c1F.OCC#CCO.
What is the InChIKey of but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is UUVKQRVTUVASRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F4O2.C4H6O2.CH4O3S/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;5-3-1-2-4-6;1-5(2,3)4/h1H,(H,12,13);5-6H,3-4H2;1H3,(H,2,3,4).
What are the key properties of but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid?
but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 376.28 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 87347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).