1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)

C25H26F6O8S4 — CID 87388033

IUPAC1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)
SMILESO=C(c1ccccc1)[S+]1CCCC1.O=C(c1ccccc1)[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C11H13OS.C3H2F6O6S2/c2*12-11(13-8-4-5-9-13)10-6-2-1-3-7-10;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-3,6-7H,4-5,8-9H2;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyKFEKUHUMHKELGD-UHFFFAOYSA-L
MW696.73 g/mol
LogP4.38
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)

1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone) (PubChem CID 87388033) has the molecular formula C25H26F6O8S4 and a molecular weight of 696.73 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone).

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)
PubChem CID87388033
Molecular FormulaC25H26F6O8S4
Molecular Weight696.73 g/mol
Exact Mass696.04
IUPAC Name1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)
SMILESO=C(c1ccccc1)[S+]1CCCC1.O=C(c1ccccc1)[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C11H13OS.C3H2F6O6S2/c2*12-11(13-8-4-5-9-13)10-6-2-1-3-7-10;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-3,6-7H,4-5,8-9H2;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyKFEKUHUMHKELGD-UHFFFAOYSA-L
XLogP4.38
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.73
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)?
The IUPAC name of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone) (CID 87388033) is 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone).
What is the SMILES notation for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)?
The canonical SMILES for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone) is O=C(c1ccccc1)[S+]1CCCC1.O=C(c1ccccc1)[S+]1CCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)?
The InChIKey is KFEKUHUMHKELGD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H13OS.C3H2F6O6S2/c2*12-11(13-8-4-5-9-13)10-6-2-1-3-7-10;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*1-3,6-7H,4-5,8-9H2;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2.
What are the key properties of 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)?
1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone) has a molecular weight of 696.73 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone) is sourced from PubChem (CID 87388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).