2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium

C29H36F4O3S3 — CID 21097621

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1
InChIInChI=1S/C20H25S2.C9H12F4O3S/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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-5,10-13,16H,1-3,6-9,14-15H2;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyHUTPHUBOXIDPGG-UHFFFAOYSA-M
MW604.80 g/mol
LogP8.23
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium (PubChem CID 21097621) has the molecular formula C29H36F4O3S3 and a molecular weight of 604.80 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium
PubChem CID21097621
Molecular FormulaC29H36F4O3S3
Molecular Weight604.80 g/mol
Exact Mass604.18
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1
InChIInChI=1S/C20H25S2.C9H12F4O3S/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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-5,10-13,16H,1-3,6-9,14-15H2;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyHUTPHUBOXIDPGG-UHFFFAOYSA-M
XLogP8.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 58.23
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 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium (CID 21097621) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium is O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.c1ccc2c([S+]3CCCC3)ccc(SC3CCCCC3)c2c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium?
The InChIKey is HUTPHUBOXIDPGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25S2.C9H12F4O3S/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;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h4-5,10-13,16H,1-3,6-9,14-15H2;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium has a molecular weight of 604.80 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-cyclohexylsulfanylnaphthalen-1-yl)thiolan-1-ium is sourced from PubChem (CID 21097621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).