1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C32H42F2O4S2 — CID 162186932

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC12CCC(C1)C1C3CCC(C3)C12
InChIInChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;8-12H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyZPTVNMOCBUUKAB-UHFFFAOYSA-M
MW592.81 g/mol
LogP7.77
Rot. Bonds8

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 162186932) has the molecular formula C32H42F2O4S2 and a molecular weight of 592.81 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
PubChem CID162186932
Molecular FormulaC32H42F2O4S2
Molecular Weight592.81 g/mol
Exact Mass592.25
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC12CCC(C1)C1C3CCC(C3)C12
InChIInChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;8-12H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyZPTVNMOCBUUKAB-UHFFFAOYSA-M
XLogP7.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 21863697
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium
CID 21863735
2-(2-Bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(4-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 21863834
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 57482970
1-(6-n-Butoxynaphthalen-2-yl)tetrahydrothiophenium 2-(bicyclo[2.2.1]heptan-2-yl)tetrafluoroethane sulfonate
CID 86605945
[1-(6-Butoxynaphthalen-2-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 87108847
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium-2-yl]phenyl]-diphenylsulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 87118736
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 87233162
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 87233164
1-(4-Butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 87233230
[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
CID 87233231
2-(2-Bicyclo[2.2.1]heptanyl)-1,1-difluoroethanesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87403270

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 162186932) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)CC12CCC(C1)C1C3CCC(C3)C12.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
The InChIKey is ZPTVNMOCBUUKAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H20F2O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-14(16,20(17,18)19)7-13-4-3-10(6-13)11-8-1-2-9(5-8)12(11)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;8-12H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 592.81 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1-difluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 162186932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).