1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium

C19H27F9O3S2 — CID 158932103

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium
SMILESC1CCC([S+](C2CCCC2)C2CCCC2)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H27S.C4HF9O3S/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-15H,1-12H2;(H,14,15,16)/q+1;/p-1
InChIKeyJJERHVUWKNPOHE-UHFFFAOYSA-M
MW538.54 g/mol
LogP6.39
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium (PubChem CID 158932103) has the molecular formula C19H27F9O3S2 and a molecular weight of 538.54 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium
PubChem CID158932103
Molecular FormulaC19H27F9O3S2
Molecular Weight538.54 g/mol
Exact Mass538.13
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium
SMILESC1CCC([S+](C2CCCC2)C2CCCC2)C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H27S.C4HF9O3S/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-15H,1-12H2;(H,14,15,16)/q+1;/p-1
InChIKeyJJERHVUWKNPOHE-UHFFFAOYSA-M
XLogP6.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 56.39
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

(Tricyclopentyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 140004083
(Tricyclopentyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 140004102
(Tricyclopentyl-lambda4-sulfanyl) trifluoromethanesulfonate
CID 140004170
Tricyclopentylsulfanium;trifluoromethanesulfonate
CID 157735978
Dicyclopentyl(trifluoromethylsulfonyl)sulfanium;trifluoromethanesulfonate
CID 10671336
Dicyclopentyl(trifluoromethylsulfonyl)sulfanium
CID 10671337

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium (CID 158932103) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium is C1CCC([S+](C2CCCC2)C2CCCC2)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;tricyclopentylsulfanium?
The InChIKey is JJERHVUWKNPOHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27S.C4HF9O3S/c1-2-8-13(7-1)16(14-9-3-4-10-14)15-11-5-6-12-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-15H,1-12H2;(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;tricyclopentylsulfanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tricyclopentylsulfanium has a molecular weight of 538.54 g/mol, XLogP of 6.39, 6 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;tricyclopentylsulfanium is sourced from PubChem (CID 158932103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).