bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol

C17H18F22O8S2 — CID 87329577

IUPACbis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C7H5F11O3S.C3H8O2/c2*8-3(9,1-2-22(19,20)21)5(11,12)4(10,6(13,14)15)7(16,17)18;1-3(5)2-4/h2*1-2H2,(H,19,20,21);3-5H,2H2,1H3
InChIKeyJHZYFSMKIIURAR-UHFFFAOYSA-N
MW832.41 g/mol
LogP6.10
Rot. Bonds11

About bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol

bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol (PubChem CID 87329577) has the molecular formula C17H18F22O8S2 and a molecular weight of 832.41 g/mol. Its IUPAC name is bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol
PubChem CID87329577
Molecular FormulaC17H18F22O8S2
Molecular Weight832.41 g/mol
Exact Mass832.01
IUPAC Namebis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol
SMILESCC(O)CO.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C7H5F11O3S.C3H8O2/c2*8-3(9,1-2-22(19,20)21)5(11,12)4(10,6(13,14)15)7(16,17)18;1-3(5)2-4/h2*1-2H2,(H,19,20,21);3-5H,2H2,1H3
InChIKeyJHZYFSMKIIURAR-UHFFFAOYSA-N
XLogP6.10
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.41
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,1-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid)
CID 87329595
butane-1,3-diol;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid)
CID 87353760
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid
CID 3016044
tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid);2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 159986928
propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;bis(1,2,2,2-tetrafluoroethanesulfonic acid)
CID 87128167
benzene-1,4-diol;bis(3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid)
CID 87329635
2,2,3,3,4,4,4-heptafluorobutane-1-sulfonic acid;N-methylmethanamine
CID 171922793
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
CID 139903405
propane-1,2-diol;1,1,2,2-tetrafluoroethene
CID 174777178
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
CID 159495499

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol?
The IUPAC name of bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol (CID 87329577) is bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol.
What is the SMILES notation for bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol?
The canonical SMILES for bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol is CC(O)CO.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol?
The InChIKey is JHZYFSMKIIURAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5F11O3S.C3H8O2/c2*8-3(9,1-2-22(19,20)21)5(11,12)4(10,6(13,14)15)7(16,17)18;1-3(5)2-4/h2*1-2H2,(H,19,20,21);3-5H,2H2,1H3.
What are the key properties of bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol?
bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol has a molecular weight of 832.41 g/mol, XLogP of 6.10, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexane-1-sulfonic acid);propane-1,2-diol is sourced from PubChem (CID 87329577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).