butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)

C8H16F6O8S2 — CID 53442946

IUPACbutane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCCCO
InChIInChI=1S/C4H10O2.2C2H3F3O3S/c5-3-1-2-4-6;2*3-2(4,5)1-9(6,7)8/h5-6H,1-4H2;2*1H2,(H,6,7,8)
InChIKeyIGIWNGJXNOAYKM-UHFFFAOYSA-N
MW418.33 g/mol
LogP0.62
Rot. Bonds5

About butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)

butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid) (PubChem CID 53442946) has the molecular formula C8H16F6O8S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid).

Molecular Properties

Compound Namebutane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)
PubChem CID53442946
Molecular FormulaC8H16F6O8S2
Molecular Weight418.33 g/mol
Exact Mass418.02
IUPAC Namebutane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCCCO
InChIInChI=1S/C4H10O2.2C2H3F3O3S/c5-3-1-2-4-6;2*3-2(4,5)1-9(6,7)8/h5-6H,1-4H2;2*1H2,(H,6,7,8)
InChIKeyIGIWNGJXNOAYKM-UHFFFAOYSA-N
XLogP0.62
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The IUPAC name of butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid) (CID 53442946) is butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid).
What is the SMILES notation for butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The canonical SMILES for butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid) is O=S(=O)(O)CC(F)(F)F.O=S(=O)(O)CC(F)(F)F.OCCCCO.
What is the InChIKey of butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
The InChIKey is IGIWNGJXNOAYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C2H3F3O3S/c5-3-1-2-4-6;2*3-2(4,5)1-9(6,7)8/h5-6H,1-4H2;2*1H2,(H,6,7,8).
What are the key properties of butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid)?
butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid) has a molecular weight of 418.33 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;bis(2,2,2-trifluoroethanesulfonic acid) is sourced from PubChem (CID 53442946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).