1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C25H27F9O4S2 — CID 23089300

IUPAC1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;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.c1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCCC1
InChIInChI=1S/C21H27OS.C4HF9O3S/c1-2-6-17(7-3-1)16-22-20-10-8-19-15-21(11-9-18(19)14-20)23-12-4-5-13-23;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-11,14-15,17H,1-7,12-13,16H2;(H,14,15,16)/q+1;/p-1
InChIKeyCPFXZBKUMJHYCK-UHFFFAOYSA-M
MW626.60 g/mol
LogP7.53
Rot. Bonds7

About 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 23089300) has the molecular formula C25H27F9O4S2 and a molecular weight of 626.60 g/mol. Its IUPAC name is 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID23089300
Molecular FormulaC25H27F9O4S2
Molecular Weight626.60 g/mol
Exact Mass626.12
IUPAC Name1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;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.c1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCCC1
InChIInChI=1S/C21H27OS.C4HF9O3S/c1-2-6-17(7-3-1)16-22-20-10-8-19-15-21(11-9-18(19)14-20)23-12-4-5-13-23;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-11,14-15,17H,1-7,12-13,16H2;(H,14,15,16)/q+1;/p-1
InChIKeyCPFXZBKUMJHYCK-UHFFFAOYSA-M
XLogP7.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.60
LogP ≤ 57.53
H-Bond Donors ≤ 50
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-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 23089300) is 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;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.c1cc2cc([S+]3CCCC3)ccc2cc1OCC1CCCCC1.
What is the InChIKey of 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CPFXZBKUMJHYCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27OS.C4HF9O3S/c1-2-6-17(7-3-1)16-22-20-10-8-19-15-21(11-9-18(19)14-20)23-12-4-5-13-23;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h8-11,14-15,17H,1-7,12-13,16H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 626.60 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclohexylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 23089300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).