1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium

C23H25F9O3S3 — CID 23089339

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium
SMILESCCCCCSc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H25S2.C4HF9O3S/c1-2-3-4-11-20-18-9-7-17-15-19(10-8-16(17)14-18)21-12-5-6-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15H,2-6,11-13H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyCKIXSGBXHVNXFI-UHFFFAOYSA-M
MW616.63 g/mol
LogP7.85
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium (PubChem CID 23089339) has the molecular formula C23H25F9O3S3 and a molecular weight of 616.63 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium
PubChem CID23089339
Molecular FormulaC23H25F9O3S3
Molecular Weight616.63 g/mol
Exact Mass616.08
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium
SMILESCCCCCSc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H25S2.C4HF9O3S/c1-2-3-4-11-20-18-9-7-17-15-19(10-8-16(17)14-18)21-12-5-6-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15H,2-6,11-13H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyCKIXSGBXHVNXFI-UHFFFAOYSA-M
XLogP7.85
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-phenylthiolan-1-ium
CID 22605122
1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
CID 172742975
trifluoromethanesulfonate;tris(4-butylsulfanylphenyl)sulfanium
CID 21097673
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;thiolane
CID 162541378
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;tris(4-hexylphenyl)phosphanium
CID 158175205
octane-1-sulfonate;4-(thiolan-1-ium-1-yl)phenol
CID 22605132
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;tributyl(ethyl)azanium
CID 21418864
(4-butylphenyl)-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 159291945
tetrabutylphosphanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 162396600
1-heptylsulfanyl-4-(trifluoromethyl)benzene
CID 167002826
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononane-1-sulfonate;tetrapropylazanium
CID 139829162
1-octylsulfanyl-4-octylsulfonylbenzene
CID 15185305

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium (CID 23089339) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium is CCCCCSc1ccc2cc([S+]3CCCC3)ccc2c1.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;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium?
The InChIKey is CKIXSGBXHVNXFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25S2.C4HF9O3S/c1-2-3-4-11-20-18-9-7-17-15-19(10-8-16(17)14-18)21-12-5-6-13-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15H,2-6,11-13H2,1H3;(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-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium has a molecular weight of 616.63 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 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-(6-pentylsulfanylnaphthalen-2-yl)thiolan-1-ium is sourced from PubChem (CID 23089339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).