benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)

C18H16F18O8S2 — CID 87329635

IUPACbenzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)
SMILESO=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1
InChIInChI=1S/2C6H5F9O3S.C6H6O2/c2*7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15;7-5-1-2-6(8)4-3-5/h2*1-2H2,(H,16,17,18);1-4,7-8H
InChIKeyNXVXFQGACOHOFX-UHFFFAOYSA-N
MW766.42 g/mol
LogP6.56
Rot. Bonds10

About benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)

benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid) (PubChem CID 87329635) has the molecular formula C18H16F18O8S2 and a molecular weight of 766.42 g/mol. Its IUPAC name is benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid).

Molecular Properties

Compound Namebenzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)
PubChem CID87329635
Molecular FormulaC18H16F18O8S2
Molecular Weight766.42 g/mol
Exact Mass766.00
IUPAC Namebenzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)
SMILESO=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1
InChIInChI=1S/2C6H5F9O3S.C6H6O2/c2*7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15;7-5-1-2-6(8)4-3-5/h2*1-2H2,(H,16,17,18);1-4,7-8H
InChIKeyNXVXFQGACOHOFX-UHFFFAOYSA-N
XLogP6.56
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.42
LogP ≤ 56.56
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(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)?
The IUPAC name of benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid) (CID 87329635) is benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid).
What is the SMILES notation for benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)?
The canonical SMILES for benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid) is O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)?
The InChIKey is NXVXFQGACOHOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5F9O3S.C6H6O2/c2*7-3(8,1-2-19(16,17)18)4(9,10)5(11,12)6(13,14)15;7-5-1-2-6(8)4-3-5/h2*1-2H2,(H,16,17,18);1-4,7-8H.
What are the key properties of benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)?
benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid) has a molecular weight of 766.42 g/mol, XLogP of 6.56, 10 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(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid) is sourced from PubChem (CID 87329635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).