1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C18H15F9O4S2 — CID 87985867

IUPAC1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C14H15OS.C4HF9O3S/c15-12-8-9-16(10-12)14-7-3-5-11-4-1-2-6-13(11)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-7,12,15H,8-10H2;(H,14,15,16)/q+1;/p-1
InChIKeyOAQMVABCFGQSCR-UHFFFAOYSA-M
MW530.43 g/mol
LogP4.54
Rot. Bonds4

About 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87985867) has the molecular formula C18H15F9O4S2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87985867
Molecular FormulaC18H15F9O4S2
Molecular Weight530.43 g/mol
Exact Mass530.03
IUPAC Name1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OC1CC[S+](c2cccc3ccccc23)C1
InChIInChI=1S/C14H15OS.C4HF9O3S/c15-12-8-9-16(10-12)14-7-3-5-11-4-1-2-6-13(11)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-7,12,15H,8-10H2;(H,14,15,16)/q+1;/p-1
InChIKeyOAQMVABCFGQSCR-UHFFFAOYSA-M
XLogP4.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87985867) is 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.OC1CC[S+](c2cccc3ccccc23)C1.
What is the InChIKey of 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OAQMVABCFGQSCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15OS.C4HF9O3S/c15-12-8-9-16(10-12)14-7-3-5-11-4-1-2-6-13(11)14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h1-7,12,15H,8-10H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 530.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-ylthiolan-1-ium-3-ol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87985867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).