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

C24H25F9O3S3 — CID 21097619

IUPAC1-(4-cyclohexylsulfanylnaphthalen-1-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.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1
InChIInChI=1S/C20H25S2.C4HF9O3S/c1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,10-13,16H,1-3,6-9,14-15H2;(H,14,15,16)/q+1;/p-1
InChIKeyKNVKRLIXCFSVGB-UHFFFAOYSA-M
MW628.64 g/mol
LogP7.99
Rot. Bonds6

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

1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21097619) has the molecular formula C24H25F9O3S3 and a molecular weight of 628.64 g/mol. Its IUPAC name is 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21097619
Molecular FormulaC24H25F9O3S3
Molecular Weight628.64 g/mol
Exact Mass628.08
IUPAC Name1-(4-cyclohexylsulfanylnaphthalen-1-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.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1
InChIInChI=1S/C20H25S2.C4HF9O3S/c1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,10-13,16H,1-3,6-9,14-15H2;(H,14,15,16)/q+1;/p-1
InChIKeyKNVKRLIXCFSVGB-UHFFFAOYSA-M
XLogP7.99
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 57.99
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-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21097619) is 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-(4-cyclohexylsulfanylnaphthalen-1-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.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1.
What is the InChIKey of 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KNVKRLIXCFSVGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S2.C4HF9O3S/c1-2-8-16(9-3-1)21-19-12-13-20(22-14-6-7-15-22)18-11-5-4-10-17(18)19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-5,10-13,16H,1-3,6-9,14-15H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 628.64 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21097619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).