1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium

C12H9F17O3S2 — CID 22235138

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF17O3S.C4H8S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1/h(H,26,27,28);1-4H2
InChIKeyHLNTZGFXUJCPHC-UHFFFAOYSA-N
MW588.30 g/mol
LogP5.09
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium (PubChem CID 22235138) has the molecular formula C12H9F17O3S2 and a molecular weight of 588.30 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium
PubChem CID22235138
Molecular FormulaC12H9F17O3S2
Molecular Weight588.30 g/mol
Exact Mass587.97
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF17O3S.C4H8S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1/h(H,26,27,28);1-4H2
InChIKeyHLNTZGFXUJCPHC-UHFFFAOYSA-N
XLogP5.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

11-Ethylsulfonyl-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroundecane
CID 123856276
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;thiolan-1-ium
CID 22235141
2-(2,2,3,3,3-Pentafluoropropyl)thiolane 1,1-dioxide
CID 59228907
2-(2,2,3,3-Tetrafluoropropyl)thiolane 1,1-dioxide
CID 88559369
1,1,1,2,2-Pentafluoro-5-(3,3,3-trifluoropropylsulfonyl)octane
CID 140084684
5-Butyl-2,2-difluorothiolane 1,1-dioxide
CID 140999346
[Diethyl(nonyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102321
[Dimethyl(nonyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102388
[Diethyl(octyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102532
(Ethyl-heptyl-methyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102572
[Octyl(dipropyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102601
[Decyl(diethyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102611

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium (CID 22235138) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium is C1CC[SH+]C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium?
The InChIKey is HLNTZGFXUJCPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF17O3S.C4H8S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-2-4-5-3-1/h(H,26,27,28);1-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium has a molecular weight of 588.30 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;thiolan-1-ium is sourced from PubChem (CID 22235138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).