1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium

C8H9F9O3S2 — CID 22235141

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H8S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1/h(H,14,15,16);1-4H2
InChIKeySZZCAIFFTWMNTK-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.55
Rot. Bonds3

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium (PubChem CID 22235141) has the molecular formula C8H9F9O3S2 and a molecular weight of 388.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium
PubChem CID22235141
Molecular FormulaC8H9F9O3S2
Molecular Weight388.27 g/mol
Exact Mass387.98
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium
SMILESC1CC[SH+]C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4HF9O3S.C4H8S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1/h(H,14,15,16);1-4H2
InChIKeySZZCAIFFTWMNTK-UHFFFAOYSA-N
XLogP2.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.55
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

1,1,1-trifluoro-N-(1-oxothiolan-1-ylidene)methanesulfonamide
CID 177855019
Thiophene, 3,3-difluorotetrahydro-, 1,1-dioxide
CID 11240618
(1-Methylthiolan-1-yl) trifluoromethanesulfonate
CID 15819660
Thiolan-1-ium;trifluoromethanesulfonate
CID 21257914
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
1,1,1-Trifluoro-3-(3,3,3-trifluoropropylsulfonyl)propane
CID 54254745
1,1,1-Trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane
CID 58220269
2,2,4-Trifluorothiolane 1,1-dioxide
CID 59228904
2,2-Difluoro-1lambda~6~-thiolane-1,1-dione
CID 66729887
2,2,5-Trifluorothiolane 1,1-dioxide
CID 66730003
2,2,4,4-Tetrafluorothiolane 1,1-dioxide
CID 66730011
2,2,3-Trifluorothiolane 1,1-dioxide
CID 66730041

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium (CID 22235141) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-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)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium?
The InChIKey is SZZCAIFFTWMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF9O3S.C4H8S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;1-2-4-5-3-1/h(H,14,15,16);1-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium has a molecular weight of 388.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;thiolan-1-ium is sourced from PubChem (CID 22235141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).