acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid

C12H11F5O7S — CID 87347585

IUPACacetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCC#CCO
InChIInChI=1S/C6HF5O3S.C4H6O2.C2H4O2/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;5-3-1-2-4-6;1-2(3)4/h(H,12,13,14);5-6H,3-4H2;1H3,(H,3,4)
InChIKeyCPVVBPJKAAEXIV-UHFFFAOYSA-N
MW394.27 g/mol
LogP0.69
Rot. Bonds1

About acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid

acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 87347585) has the molecular formula C12H11F5O7S and a molecular weight of 394.27 g/mol. Its IUPAC name is acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Nameacetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID87347585
Molecular FormulaC12H11F5O7S
Molecular Weight394.27 g/mol
Exact Mass394.01
IUPAC Nameacetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCC(=O)O.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCC#CCO
InChIInChI=1S/C6HF5O3S.C4H6O2.C2H4O2/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;5-3-1-2-4-6;1-2(3)4/h(H,12,13,14);5-6H,3-4H2;1H3,(H,3,4)
InChIKeyCPVVBPJKAAEXIV-UHFFFAOYSA-N
XLogP0.69
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5,6-pentafluorobenzenesulfonic acid;tantalum
CID 158411832
magnesium;hydride;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 174554834
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
CID 142765455
but-2-yne-1,4-diol;methanesulfonic acid;2,3,5,6-tetrafluorobenzoic acid
CID 87347581
4-ethoxy-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 15064550
ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
CID 87347441
acetic acid;but-2-yne-1,4-diol;formic acid
CID 87346473
2,3,5,6-tetrafluoro-4-(3-methylbuta-1,3-dien-2-yloxymethyl)benzenesulfonic acid
CID 89308691
sodium 2,3,5,6-tetrafluoro-4-sulfophenolate
CID 100932916
2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentaiodobenzoyl)oxybenzenesulfonic acid
CID 153471684
but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
CID 88795162
ditert-butyl(phenyl)-λ3-iodane;2,3,4,5,6-pentafluorobenzenesulfonic acid
CID 87772789

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 87347585) is acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid is CC(=O)O.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCC#CCO.
What is the InChIKey of acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is CPVVBPJKAAEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF5O3S.C4H6O2.C2H4O2/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;5-3-1-2-4-6;1-2(3)4/h(H,12,13,14);5-6H,3-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 394.27 g/mol, XLogP of 0.69, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-2-yne-1,4-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 87347585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).