benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)

C14H12F14O8S2 — CID 87329471

IUPACbenzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.2C4H3F7O3S/c7-5-1-2-6(8)4-3-5;2*5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h1-4,7-8H;2*1H2,(H,12,13,14)
InChIKeyGHZZLAGLVYIWMG-UHFFFAOYSA-N
MW638.35 g/mol
LogP4.51
Rot. Bonds6

About benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)

benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid) (PubChem CID 87329471) has the molecular formula C14H12F14O8S2 and a molecular weight of 638.35 g/mol. Its IUPAC name is benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid).

Molecular Properties

Compound Namebenzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
PubChem CID87329471
Molecular FormulaC14H12F14O8S2
Molecular Weight638.35 g/mol
Exact Mass637.98
IUPAC Namebenzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)
SMILESO=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.2C4H3F7O3S/c7-5-1-2-6(8)4-3-5;2*5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h1-4,7-8H;2*1H2,(H,12,13,14)
InChIKeyGHZZLAGLVYIWMG-UHFFFAOYSA-N
XLogP4.51
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.35
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)?
The IUPAC name of benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid) (CID 87329471) is benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid).
What is the SMILES notation for benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)?
The canonical SMILES for benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid) is O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)?
The InChIKey is GHZZLAGLVYIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.2C4H3F7O3S/c7-5-1-2-6(8)4-3-5;2*5-2(6,1-15(12,13)14)3(7,8)4(9,10)11/h1-4,7-8H;2*1H2,(H,12,13,14).
What are the key properties of benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid)?
benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid) has a molecular weight of 638.35 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;bis(2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid) is sourced from PubChem (CID 87329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).