[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C26H23F17O3S2 — CID 139982768

IUPAC[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCc1ccc(S2(OS(=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)CCCC2)c2ccccc12
InChIInChI=1S/C26H23F17O3S2/c1-2-3-8-15-11-12-18(17-10-5-4-9-16(15)17)47(13-6-7-14-47)46-48(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h4-5,9-12H,2-3,6-8,13-14H2,1H3
InChIKeyGRSJLDJLHPSIIS-UHFFFAOYSA-N
MW770.57 g/mol
LogP10.37
Rot. Bonds13

About [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 139982768) has the molecular formula C26H23F17O3S2 and a molecular weight of 770.57 g/mol. Its IUPAC name is [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID139982768
Molecular FormulaC26H23F17O3S2
Molecular Weight770.57 g/mol
Exact Mass770.08
IUPAC Name[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCc1ccc(S2(OS(=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)CCCC2)c2ccccc12
InChIInChI=1S/C26H23F17O3S2/c1-2-3-8-15-11-12-18(17-10-5-4-9-16(15)17)47(13-6-7-14-47)46-48(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h4-5,9-12H,2-3,6-8,13-14H2,1H3
InChIKeyGRSJLDJLHPSIIS-UHFFFAOYSA-N
XLogP10.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.57
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate with MolForge

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Related Compounds

[1-(4-methylphenyl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139931299
[dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139982741
[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975104
[1-(6-cyclopentyloxynaphthalen-2-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87760675
3-(1-butoxynaphthalen-2-yl)thiolane;fluoro 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;sulfane
CID 174746405
[4-(2-oxohexyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912162
3-(1-butoxynaphthalen-2-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 22020613
4-butyl-N-methylnaphthalen-1-amine
CID 174691031
[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912239
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
benzyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 45379801
[benzyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonate
CID 139975045

Frequently Asked Questions

What is the IUPAC name of [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 139982768) is [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.
What is the SMILES notation for [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCCCc1ccc(S2(OS(=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)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is GRSJLDJLHPSIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F17O3S2/c1-2-3-8-15-11-12-18(17-10-5-4-9-16(15)17)47(13-6-7-14-47)46-48(44,45)26(42,43)24(37,38)22(33,34)20(29,30)19(27,28)21(31,32)23(35,36)25(39,40)41/h4-5,9-12H,2-3,6-8,13-14H2,1H3.
What are the key properties of [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 770.57 g/mol, XLogP of 10.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 139982768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).