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

C14H13F9O3S2 — CID 22605122

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C10H13S.C4HF9O3S/c1-2-6-10(7-3-1)11-8-4-5-9-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,6-7H,4-5,8-9H2;(H,14,15,16)/q+1;/p-1
InChIKeyMARMLDXIXCQJFV-UHFFFAOYSA-M
MW464.37 g/mol
LogP4.41
Rot. Bonds4

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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium (PubChem CID 22605122) has the molecular formula C14H13F9O3S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
PubChem CID22605122
Molecular FormulaC14H13F9O3S2
Molecular Weight464.37 g/mol
Exact Mass464.02
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+]2CCCC2)cc1
InChIInChI=1S/C10H13S.C4HF9O3S/c1-2-6-10(7-3-1)11-8-4-5-9-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,6-7H,4-5,8-9H2;(H,14,15,16)/q+1;/p-1
InChIKeyMARMLDXIXCQJFV-UHFFFAOYSA-M
XLogP4.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.41
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'}

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Related Compounds

diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 22339024
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium
CID 23089339
1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate;bis(phenyl(thiolan-1-ium-1-yl)methanone)
CID 87388033
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-pentatriacontafluoroheptadecane-1-sulfonate
CID 23533140
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
bis(4-fluorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23132932
bis(4-chlorophenyl)-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23133095
tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate);iron(3+)
CID 173403862
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 23671708
sulfanium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22023912
mercury(2+);bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate)
CID 22604479

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium (CID 22605122) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+]2CCCC2)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium?
The InChIKey is MARMLDXIXCQJFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13S.C4HF9O3S/c1-2-6-10(7-3-1)11-8-4-5-9-11;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-3,6-7H,4-5,8-9H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium has a molecular weight of 464.37 g/mol, XLogP of 4.41, 4 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;1-phenylthiolan-1-ium is sourced from PubChem (CID 22605122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).