ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

C10H8F18O8S2 — CID 87127947

IUPACethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESCC(O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C2H6O2/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h2*(H,14,15,16);2-4H,1H3
InChIKeyUJAMSIKAHXFVDO-UHFFFAOYSA-N
MW662.26 g/mol
LogP3.92
Rot. Bonds6

About ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)

ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (PubChem CID 87127947) has the molecular formula C10H8F18O8S2 and a molecular weight of 662.26 g/mol. Its IUPAC name is ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).

Molecular Properties

Compound Nameethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
PubChem CID87127947
Molecular FormulaC10H8F18O8S2
Molecular Weight662.26 g/mol
Exact Mass661.94
IUPAC Nameethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
SMILESCC(O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/2C4HF9O3S.C2H6O2/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h2*(H,14,15,16);2-4H,1H3
InChIKeyUJAMSIKAHXFVDO-UHFFFAOYSA-N
XLogP3.92
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.26
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
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CID 174742552
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
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sodium perfluoroheptanesulfonate
CID 87558139
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;ytterbium
CID 87251349
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;hydroiodide
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CID 87168941
CID 87168941
lithium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The IUPAC name of ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) (CID 87127947) is ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid).
What is the SMILES notation for ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The canonical SMILES for ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is CC(O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
The InChIKey is UJAMSIKAHXFVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4HF9O3S.C2H6O2/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2(3)4/h2*(H,14,15,16);2-4H,1H3.
What are the key properties of ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)?
ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) has a molecular weight of 662.26 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid) is sourced from PubChem (CID 87127947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).